Daily Papers

Flow-based vision-language-action (VLA) models excel in embodied control but suffer from intractable likelihoods during multi-step sampling, hindering online reinforcement learning. We propose \textit{boldsymbolπ-StepNFT} (Step-wise Negative-aware Fine-Tuning), a critic-and-likelihood-free framework that requires only a single forward pass per optimization step and eliminates auxiliary value networks. We identify that wider exploration spaces necessitate finer-grained, step-wise guidance for alignment. Empirically, π-StepNFT unlocks latent potential on LIBERO with competitive few-shot robustness. Moreover, it achieves superior generalization on ManiSkill, outperforming value-based baselines in OOD scenarios by preventing overfitting to multimodal features. This property offers a scalable solution promising for complex real-world applications.

Reinforcement learning with verifiable reward (RLVR) has become a promising paradigm for post-training large language models (LLMs) to improve their reasoning capability. However, when the rollout accuracy is low on hard problems, the reward becomes sparse, limiting learning efficiency and causing exploration bottlenecks. Existing approaches either rely on teacher models for distillation or filter out difficult problems, which limits scalability or restricts reasoning improvement through exploration. We propose EvoCoT, a self-evolving curriculum learning framework based on two-stage chain-of-thought (CoT) reasoning optimization. EvoCoT constrains the exploration space by self-generating and verifying CoT trajectories, then gradually shortens CoT steps to expand the space in a controlled way. The framework enables LLMs to stably learn from initially unsolved hard problems under sparse rewards. We apply EvoCoT to multiple LLM families, including Qwen, DeepSeek, and Llama. Experiments show that EvoCoT enables LLMs to solve previously unsolved problems, improves reasoning capability without external CoT supervision, and is compatible with various RL fine-tuning methods. We release the source code to support future research.

Reinforcement learning with verifiable rewards (RLVR) has emerged as a powerful paradigm for enhancing the reasoning capabilities of large language models (LLMs). Unlike traditional RL approaches, RLVR leverages rule-based feedback to guide LLMs in generating and refining complex reasoning chains -- a process critically dependent on effective exploration strategies. While prior work has demonstrated RLVR's empirical success, the fundamental mechanisms governing LLMs' exploration behaviors remain underexplored. This technical report presents a systematic investigation of exploration capacities in RLVR, covering four main aspects: (1) exploration space shaping, where we develop quantitative metrics to characterize LLMs' capability boundaries; (2) entropy-performance exchange, analyzed across training stages, individual instances, and token-level patterns; and (3) RL performance optimization, examining methods to effectively translate exploration gains into measurable improvements. By unifying previously identified insights with new empirical evidence, this work aims to provide a foundational framework for advancing RLVR systems.

Reinforcement Learning from Verifiable Rewards (RLVR) has emerged as a powerful paradigm for enhancing the complex reasoning capabilities of Large Reasoning Models. However, standard outcome-based supervision suffers from a critical limitation that penalizes trajectories that are largely correct but fail due to several missteps as heavily as completely erroneous ones. This coarse feedback signal causes the model to discard valuable largely correct rollouts, leading to a degradation in rollout diversity that prematurely narrows the exploration space. Process Reward Models have demonstrated efficacy in providing reliable step-wise verification for test-time scaling, naively integrating these signals into RLVR as dense rewards proves ineffective.Prior methods attempt to introduce off-policy guided whole-trajectory replacement that often outside the policy model's distribution, but still fail to utilize the largely correct rollouts generated by the model itself and thus do not effectively mitigate the narrowing of the exploration space. To address these issues, we propose SCOPE (Step-wise Correction for On-Policy Exploration), a novel framework that utilizes Process Reward Models to pinpoint the first erroneous step in suboptimal rollouts and applies fine-grained, step-wise off-policy rectification. By applying precise refinement on partially correct rollout, our method effectively salvages partially correct trajectories and increases diversity score by 13.5%, thereby sustaining a broad exploration space. Extensive experiments demonstrate that our approach establishes new state-of-the-art results, achieving an average accuracy of 46.6% on math reasoning and exhibiting robust generalization with 53.4% accuracy on out-of-distribution reasoning tasks.

Recent advances in reinforcement learning (RL) have significantly improved the complex reasoning capabilities of large language models (LLMs). Despite these successes, existing methods mainly focus on single-domain RL (e.g., mathematics) with verifiable rewards (RLVR), and their reliance on purely online RL frameworks restricts the exploration space, thereby limiting reasoning performance. In this paper, we address these limitations by leveraging rubrics to provide both fine-grained reward signals and offline guidance. We propose RGR-GRPO (Reward and Guidance through Rubrics), a rubric-driven RL framework for multi-domain reasoning. RGR-GRPO enables LLMs to receive dense and informative rewards while exploring a larger solution space during GRPO training. Extensive experiments across 14 benchmarks spanning multiple domains demonstrate that RGR-GRPO consistently outperforms RL methods that rely solely on alternative reward schemes or offline guidance. Compared with verifiable online RL baseline, RGR-GRPO achieves average improvements of +7.0%, +5.4%, +8.4%, and +6.6% on mathematics, physics, chemistry, and general reasoning tasks, respectively. Notably, RGR-GRPO maintains stable entropy fluctuations during off-policy training and achieves superior pass@k performance, reflecting sustained exploration and effective breakthrough beyond existing performance bottlenecks.

Many existing studies have achieved significant improvements in the reasoning capabilities of large language models (LLMs) through reinforcement learning with verifiable rewards (RLVR), while the enhancement of reasoning abilities in small language models (SLMs) has not yet been sufficiently explored. Combining distilled data from larger models with RLVR on small models themselves is a natural approach, but it still faces various challenges and issues. Therefore, we propose \underline{R}ecall-\underline{E}xtend \underline{D}ynamics(RED): Enhancing Small Language Models through Controlled Exploration and Refined Offline Integration. In this paper, we explore the perspective of varying exploration spaces, balancing offline distillation with online reinforcement learning. Simultaneously, we specifically design and optimize for the insertion problem within offline data. By monitoring the ratio of entropy changes in the model concerning offline and online data, we regulate the weight of offline-SFT, thereby addressing the issues of insufficient exploration space in small models and the redundancy and complexity during the distillation process. Furthermore, to tackle the distribution discrepancies between offline data and the current policy, we design a sample-accuracy-based policy shift mechanism that dynamically chooses between imitating offline distilled data and learning from its own policy.

Recent advances in detecting arbitrary objects in the real world are trained and evaluated on object detection datasets with a relatively restricted vocabulary. To facilitate the development of more general visual object detection, we propose V3Det, a vast vocabulary visual detection dataset with precisely annotated bounding boxes on massive images. V3Det has several appealing properties: 1) Vast Vocabulary: It contains bounding boxes of objects from 13,029 categories on real-world images, which is 10 times larger than the existing large vocabulary object detection dataset, e.g., LVIS. 2) Hierarchical Category Organization: The vast vocabulary of V3Det is organized by a hierarchical category tree which annotates the inclusion relationship among categories, encouraging the exploration of category relationships in vast and open vocabulary object detection. 3) Rich Annotations: V3Det comprises precisely annotated objects in 245k images and professional descriptions of each category written by human experts and a powerful chatbot. By offering a vast exploration space, V3Det enables extensive benchmarks on both vast and open vocabulary object detection, leading to new observations, practices, and insights for future research. It has the potential to serve as a cornerstone dataset for developing more general visual perception systems.

Interactive segmentation has recently been explored to effectively and efficiently harvest high-quality segmentation masks by iteratively incorporating user hints. While iterative in nature, most existing interactive segmentation methods tend to ignore the dynamics of successive interactions and take each interaction independently. We here propose to model iterative interactive image segmentation with a Markov decision process (MDP) and solve it with reinforcement learning (RL) where each voxel is treated as an agent. Considering the large exploration space for voxel-wise prediction and the dependence among neighboring voxels for the segmentation tasks, multi-agent reinforcement learning is adopted, where the voxel-level policy is shared among agents. Considering that boundary voxels are more important for segmentation, we further introduce a boundary-aware reward, which consists of a global reward in the form of relative cross-entropy gain, to update the policy in a constrained direction, and a boundary reward in the form of relative weight, to emphasize the correctness of boundary predictions. To combine the advantages of different types of interactions, i.e., simple and efficient for point-clicking, and stable and robust for scribbles, we propose a supervoxel-clicking based interaction design. Experimental results on four benchmark datasets have shown that the proposed method significantly outperforms the state-of-the-arts, with the advantage of fewer interactions, higher accuracy, and enhanced robustness.

Recent advances in modeling 3D objects mostly rely on synthetic datasets due to the lack of large-scale realscanned 3D databases. To facilitate the development of 3D perception, reconstruction, and generation in the real world, we propose OmniObject3D, a large vocabulary 3D object dataset with massive high-quality real-scanned 3D objects. OmniObject3D has several appealing properties: 1) Large Vocabulary: It comprises 6,000 scanned objects in 190 daily categories, sharing common classes with popular 2D datasets (e.g., ImageNet and LVIS), benefiting the pursuit of generalizable 3D representations. 2) Rich Annotations: Each 3D object is captured with both 2D and 3D sensors, providing textured meshes, point clouds, multiview rendered images, and multiple real-captured videos. 3) Realistic Scans: The professional scanners support highquality object scans with precise shapes and realistic appearances. With the vast exploration space offered by OmniObject3D, we carefully set up four evaluation tracks: a) robust 3D perception, b) novel-view synthesis, c) neural surface reconstruction, and d) 3D object generation. Extensive studies are performed on these four benchmarks, revealing new observations, challenges, and opportunities for future research in realistic 3D vision.

Large reasoning models achieve remarkable performance through extensive chain-of-thought generation, yet exhibit significant computational inefficiency by applying uniform reasoning strategies regardless of problem complexity. We present Hierarchical Budget Policy Optimization (HBPO), a reinforcement learning framework that enables models to learn problem-specific reasoning depths without sacrificing capability. HBPO addresses the fundamental challenge of exploration space collapse in efficiency-oriented training, where penalties on long output length systematically bias models away from necessary long reasoning paths. Through hierarchical budget exploration, our approach partitions rollout samples into multiple subgroups with distinct token budgets, aiming to enable efficient resource allocation while preventing degradation of capability. We introduce differentiated reward mechanisms that create budget-aware incentives aligned with the complexity of the problem, allowing models to discover natural correspondences between task requirements and computational effort. Extensive experiments demonstrate that HBPO reduces average token usage by up to 60.6% while improving accuracy by 3.14% across four reasoning benchmarks. Unlike existing methods that impose external constraints or rely on discrete mode selection, HBPO exhibits emergent adaptive behavior where models automatically adjust reasoning depth based on problem complexity. Our results suggest that reasoning efficiency and capability are not inherently conflicting, and can be simultaneously optimized through appropriately structured hierarchical training that preserves exploration diversity.

Large Language Models (LLMs) have shown remarkable reasoning capabilities on complex tasks, but they still suffer from out-of-date knowledge, hallucinations, and opaque decision-making. In contrast, Knowledge Graphs (KGs) can provide explicit and editable knowledge for LLMs to alleviate these issues. Existing paradigm of KG-augmented LLM manually predefines the breadth of exploration space and requires flawless navigation in KGs. However, this paradigm cannot adaptively explore reasoning paths in KGs based on the question semantics and self-correct erroneous reasoning paths, resulting in a bottleneck in efficiency and effect. To address these limitations, we propose a novel self-correcting adaptive planning paradigm for KG-augmented LLM named Plan-on-Graph (PoG), which first decomposes the question into several sub-objectives and then repeats the process of adaptively exploring reasoning paths, updating memory, and reflecting on the need to self-correct erroneous reasoning paths until arriving at the answer. Specifically, three important mechanisms of Guidance, Memory, and Reflection are designed to work together, to guarantee the adaptive breadth of self-correcting planning for graph reasoning. Finally, extensive experiments on three real-world datasets demonstrate the effectiveness and efficiency of PoG.

Recent advancements have shown that reinforcement learning (RL) can substantially improve the reasoning abilities of large language models (LLMs). The effectiveness of such RL training, however, depends critically on the exploration space defined by the pre-trained model's token-output distribution. In this paper, we revisit the standard cross-entropy loss, interpreting it as a specific instance of policy gradient optimization applied within a single-step episode. To systematically study how the pre-trained distribution shapes the exploration potential for subsequent RL, we propose a generalized pre-training objective that adapts on-policy RL principles to supervised learning. By framing next-token prediction as a stochastic decision process, we introduce a reward-shaping strategy that explicitly balances diversity and precision. Our method employs a positive reward scaling factor to control probability concentration on ground-truth tokens and a rank-aware mechanism that treats high-ranking and low-ranking negative tokens asymmetrically. This allows us to reshape the pre-trained token-output distribution and investigate how to provide a more favorable exploration space for RL, ultimately enhancing end-to-end reasoning performance. Contrary to the intuition that higher distribution entropy facilitates effective exploration, we find that imposing a precision-oriented prior yields a superior exploration space for RL.

Recent GRPO-based approaches built on flow matching models have shown remarkable improvements in human preference alignment for text-to-image generation. Nevertheless, they still suffer from the sparse reward problem: the terminal reward of the entire denoising trajectory is applied to all intermediate steps, resulting in a mismatch between the global feedback signals and the exact fine-grained contributions at intermediate denoising steps. To address this issue, we introduce DenseGRPO, a novel framework that aligns human preference with dense rewards, which evaluates the fine-grained contribution of each denoising step. Specifically, our approach includes two key components: (1) we propose to predict the step-wise reward gain as dense reward of each denoising step, which applies a reward model on the intermediate clean images via an ODE-based approach. This manner ensures an alignment between feedback signals and the contributions of individual steps, facilitating effective training; and (2) based on the estimated dense rewards, a mismatch drawback between the uniform exploration setting and the time-varying noise intensity in existing GRPO-based methods is revealed, leading to an inappropriate exploration space. Thus, we propose a reward-aware scheme to calibrate the exploration space by adaptively adjusting a timestep-specific stochasticity injection in the SDE sampler, ensuring a suitable exploration space at all timesteps. Extensive experiments on multiple standard benchmarks demonstrate the effectiveness of the proposed DenseGRPO and highlight the critical role of the valid dense rewards in flow matching model alignment.

While many vision-language models (VLMs) are developed to answer well-defined, straightforward questions with highly specified targets, as in most benchmarks, they often struggle in practice with complex open-ended tasks, which usually require multiple rounds of exploration and reasoning in the visual space. Such visual thinking paths not only provide step-by-step exploration and verification as an AI detective but also produce better interpretations of the final answers. However, these paths are challenging to evaluate due to the large exploration space of intermediate steps. To bridge the gap, we develop an evaluation suite, ``Visual Reasoning with multi-step EXploration (V-REX)'', which is composed of a benchmark of challenging visual reasoning tasks requiring native multi-step exploration and an evaluation protocol. V-REX covers rich application scenarios across diverse domains. V-REX casts the multi-step exploratory reasoning into a Chain-of-Questions (CoQ) and disentangles VLMs' capability to (1) Planning: breaking down an open-ended task by selecting a chain of exploratory questions; and (2) Following: answering curated CoQ sequentially to collect information for deriving the final answer. By curating finite options of questions and answers per step, V-REX achieves a reliable quantitative and fine-grained analysis of the intermediate steps. By assessing SOTA proprietary and open-sourced VLMs, we reveal consistent scaling trends, significant differences between planning and following abilities, and substantial room for improvement in multi-step exploratory reasoning.

Despite strong generalization capabilities, Vision-Language-Action (VLA) models remain constrained by the high cost of expert demonstrations and insufficient real-world interaction. While online reinforcement learning (RL) has shown promise in improving general foundation models, applying RL to VLA manipulation in real-world settings is still hindered by low exploration efficiency and a restricted exploration space. Through systematic real-world experiments, we observe that the effective exploration space of online RL is closely tied to the data distribution of supervised fine-tuning (SFT). Motivated by this observation, we propose TwinRL, a digital twin-real-world collaborative RL framework designed to scale and guide exploration for VLA models. First, a high-fidelity digital twin is efficiently reconstructed from smartphone-captured scenes, enabling realistic bidirectional transfer between real and simulated environments. During the SFT warm-up stage, we introduce an exploration space expansion strategy using digital twins to broaden the support of the data trajectory distribution. Building on this enhanced initialization, we propose a sim-to-real guided exploration strategy to further accelerate online RL. Specifically, TwinRL performs efficient and parallel online RL in the digital twin prior to deployment, effectively bridging the gap between offline and online training stages. Subsequently, we exploit efficient digital twin sampling to identify failure-prone yet informative configurations, which are used to guide targeted human-in-the-loop rollouts on the real robot. In our experiments, TwinRL approaches 100% success in both in-distribution regions covered by real-world demonstrations and out-of-distribution regions, delivering at least a 30% speedup over prior real-world RL methods and requiring only about 20 minutes on average across four tasks.

Video large language models have demonstrated remarkable capabilities in video understanding tasks. However, the redundancy of video tokens introduces significant computational overhead during inference, limiting their practical deployment. Many compression algorithms are proposed to prioritize retaining features with the highest attention scores to minimize perturbations in attention computations. However, the correlation between attention scores and their actual contribution to correct answers remains ambiguous. To address the above limitation, we propose a novel Contribution-aware token Compression algorithm for VIDeo understanding (CaCoVID) that explicitly optimizes the token selection policy based on the contribution of tokens to correct predictions. First, we introduce a reinforcement learning-based framework that optimizes a policy network to select video token combinations with the greatest contribution to correct predictions. This paradigm shifts the focus from passive token preservation to active discovery of optimal compressed token combinations. Secondly, we propose a combinatorial policy optimization algorithm with online combination space sampling, which dramatically reduces the exploration space for video token combinations and accelerates the convergence speed of policy optimization. Extensive experiments on diverse video understanding benchmarks demonstrate the effectiveness of CaCoVID. Codes will be released.

The success of AI assistants based on language models (LLMs) hinges crucially on Reinforcement Learning from Human Feedback (RLHF), which enables the generation of responses more aligned with human preferences. As universal AI assistants, there's a growing expectation for them to perform consistently across various domains. However, previous work shows that Reinforcement Learning (RL) often exploits shortcuts to attain high rewards and overlooks challenging samples. This focus on quick reward gains undermines both the stability in training and the model's ability to generalize to new, unseen data. In this work, we propose a novel approach that can learn a consistent policy via RL across various data groups or domains. Given the challenges associated with acquiring group annotations, our method automatically classifies data into different groups, deliberately maximizing performance variance. Then, we optimize the policy to perform well on challenging groups. Lastly, leveraging the established groups, our approach adaptively adjusts the exploration space, allocating more learning capacity to more challenging data and preventing the model from over-optimizing on simpler data. Experimental results indicate that our approach significantly enhances training stability and model generalization.

Chain-of-Thought (CoT) has substantially empowered Large Language Models (LLMs) to tackle complex reasoning tasks, yet the verbose nature of explicit reasoning steps incurs prohibitive inference latency and computational costs, limiting real-world deployment. While existing compression methods - ranging from self-training to Reinforcement Learning (RL) with length constraints - attempt to mitigate this, they often sacrifice reasoning capability for brevity. We identify a critical failure mode in these approaches: explicitly optimizing for shorter trajectories triggers rapid entropy collapse, which prematurely shrinks the exploration space and stifles the discovery of valid reasoning paths, particularly for challenging questions requiring extensive deduction. To address this issue, we propose Compress responses for Easy questions and Explore Hard ones (CEEH), a difficulty-aware approach to RL-based efficient reasoning. CEEH dynamically assesses instance difficulty to apply selective entropy regularization: it preserves a diverse search space for currently hard questions to ensure robustness, while permitting aggressive compression on easier instances where the reasoning path is well-established. In addition, we introduce a dynamic optimal-length penalty anchored to the historically shortest correct response, which effectively counteracts entropy-induced length inflation and stabilizes the reward signal. Across six reasoning benchmarks, CEEH consistently reduces response length while maintaining accuracy comparable to the base model, and improves Pass@k relative to length-only optimization.

Supervised Fine-Tuning (SFT) followed by Reinforcement Learning (RL) has emerged as the standard post-training paradigm for large language models (LLMs). However, the conventional SFT process, driven by Cross-Entropy (CE) loss, often induces mode collapse, where models over-concentrate on specific response patterns. This lack of distributional diversity severely restricts the exploration efficiency required for subsequent RL. While recent studies have attempted to improve SFT by replacing the CE loss, aiming to preserve diversity or refine the update policy, they fail to adequately balance diversity and accuracy, thereby yielding suboptimal performance after RL. To address the mode collapse problem, we propose SED-SFT, which adaptively encourages diversity based on the token exploration space. This framework introduces a selective entropy regularization term with a selective masking mechanism into the optimization objective. Extensive experiments across eight mathematical benchmarks demonstrate that SED-SFT significantly enhances generation diversity with a negligible computational overhead increase compared with CE loss, yielding average improvements of 2.06 and 1.20 points in subsequent RL performance over standard CE-based baselines on Llama-3.2-3B-Instruct and Qwen2.5-Math-7B-Instruct, respectively. The code is publicly available at https://github.com/pppa2019/SED-SFT

Large Language Models (LLMs) have demonstrated significant potential in handling complex reasoning tasks through step-by-step rationale generation. However, recent studies have raised concerns regarding the hallucination and flaws in their reasoning process. Substantial efforts are being made to improve the reliability and faithfulness of the generated rationales. Some approaches model reasoning as planning, while others focus on annotating for process supervision. Nevertheless, the planning-based search process often results in high latency due to the frequent assessment of intermediate reasoning states and the extensive exploration space. Additionally, supervising the reasoning process with human annotation is costly and challenging to scale for LLM training. To address these issues, in this paper, we propose a framework to learn planning-based reasoning through direct preference optimization (DPO) on collected trajectories, which are ranked according to synthesized process rewards. Our results on challenging logical reasoning benchmarks demonstrate the effectiveness of our learning framework, showing that our 7B model can surpass the strong counterparts like GPT-3.5-Turbo.

Large Language Models (LLMs) are evolving from text generators into reasoning agents. This transition makes their ability to use external tools a critical capability. However, evaluating this skill presents a significant challenge. Existing benchmarks are often limited by their reliance on synthetic tools and severely constrained action spaces. To address these limitations, we introduce MCPVerse, an expansive, real-world benchmark for evaluating agentic tool use. MCPVerse integrates more than 550 real-world, executable tools to create an unprecedented action space exceeding 140k tokens, and employs outcome-based evaluation with real-time ground truth for time-sensitive tasks. We benchmarked the state-of-the-art LLMs across three modes (Oracle, Standard, and Max-Scale), revealing that while most models suffer performance degradation when confronted with larger tool sets, the agentic models, such as Claude-4-Sonnet, can effectively leverage expanded exploration spaces to improve accuracy. This finding not only exposes the limitations of state-of-the-art models in complex, real-world scenarios but also establishes MCPVerse as a critical benchmark for measuring and advancing agentic tool use capabilities.

Knowledge distillation (KD) aims to transfer knowledge from a large teacher model to a smaller student model. Previous work applying KD in the field of large language models (LLMs) typically focused on the post-training phase, where the student LLM learns directly from instructions and corresponding responses generated by the teacher model. In this paper, we extend KD to the pre-training phase of LLMs, named pre-training distillation (PD). We first conduct a preliminary experiment using GLM-4-9B as the teacher LLM to distill a 1.9B parameter student LLM, validating the effectiveness of PD. Considering the key impact factors of distillation, we systematically explore the design space of pre-training distillation across four aspects: logits processing, loss selection, scaling law, and offline or online logits. We conduct extensive experiments to explore the design space of pre-training distillation and find better configurations and interesting conclusions, such as larger student LLMs generally benefiting more from pre-training distillation, while a larger teacher LLM does not necessarily guarantee better results. We hope our exploration of the design space will inform future practices in pre-training distillation.

Large language models (LLMs) have been successfully adapted for interactive decision-making tasks like web navigation. While achieving decent performance, previous methods implicitly assume a forward-only execution mode for the model, where they only provide oracle trajectories as in-context examples to teach the model how to reason in the interactive environment. Consequently, the model could not handle more challenging scenarios not covered in the in-context examples, e.g., mistakes, leading to sub-optimal performance. To address this issue, we propose to model the interactive task as state space exploration, where the LLM agent transitions among a pre-defined set of states by performing actions to complete the task. This formulation enables flexible back-tracking, allowing the model to easily recover from errors. We evaluate our proposed LLM Agent with State-Space ExploRation (LASER) on the WebShop task. Experimental results show that our LASER agent significantly outperforms previous methods and closes the gap with human performance on the web navigation task.

This work introduces VERSE, a methodology for analyzing and improving Vision-Language Models applied to Visually-rich Document Understanding by exploring their visual embedding space. VERSE enables the visualization of latent representations, supporting the assessment of model feasibility. It also facilitates the identification of problematic regions and guides the generation of synthetic data to enhance performance in those clusters. We validate the methodology by training on the synthetic MERIT Dataset and evaluating on its real-world counterpart, MERIT Secret. Results show that VERSE helps uncover the visual features associated with error-prone clusters, and that retraining with samples containing these features substantially boosts F1 performance without degrading generalization. Furthermore, we demonstrate that on-premise models such as Donut and Idefics2, when optimized with VERSE, match or even surpass the performance of SaaS solutions like GPT-4 and Pixtral.

We propose a novel approach to scaling LLM inference for code generation. We frame code generation as a black box optimization problem within the code space, and employ optimization-inspired techniques to enhance exploration. Specifically, we introduce Scattered Forest Search to enhance solution diversity while searching for solutions. Our theoretical analysis illustrates how these methods avoid local optima during optimization. Extensive experiments on HumanEval, MBPP, APPS, CodeContests, and Leetcode reveal significant performance improvements. For instance, our method achieves a pass@1 rate of 67.1% on HumanEval+ and 87.2% on HumanEval with GPT-3.5, marking improvements of 8.6% and 4.3% over the state-of-the-art, while also halving the iterations needed to find the correct solution. Furthermore, our method scales more efficiently than existing search techniques, including tree search, line search, and repeated sampling.

This paper proposes a methodology for discovering meaningful properties in data by exploring the latent space of unsupervised deep generative models. We combine manipulation of individual latent variables to extreme values with methods inspired by causal inference into an approach we call causal disentanglement with extreme values (CDEV) and show that this method yields insights for model interpretability. With this, we can test for what properties of unknown data the model encodes as meaningful, using it to glean insight into the communication system of sperm whales (Physeter macrocephalus), one of the most intriguing and understudied animal communication systems. The network architecture used has been shown to learn meaningful representations of speech; here, it is used as a learning mechanism to decipher the properties of another vocal communication system in which case we have no ground truth. The proposed methodology suggests that sperm whales encode information using the number of clicks in a sequence, the regularity of their timing, and audio properties such as the spectral mean and the acoustic regularity of the sequences. Some of these findings are consistent with existing hypotheses, while others are proposed for the first time. We also argue that our models uncover rules that govern the structure of units in the communication system and apply them while generating innovative data not shown during training. This paper suggests that an interpretation of the outputs of deep neural networks with causal inference methodology can be a viable strategy for approaching data about which little is known and presents another case of how deep learning can limit the hypothesis space. Finally, the proposed approach can be extended to other architectures and datasets.

Microprocessor architects are increasingly resorting to domain-specific customization in the quest for high-performance and energy-efficiency. As the systems grow in complexity, fine-tuning architectural parameters across multiple sub-systems (e.g., datapath, memory blocks in different hierarchies, interconnects, compiler optimization, etc.) quickly results in a combinatorial explosion of design space. This makes domain-specific customization an extremely challenging task. Prior work explores using reinforcement learning (RL) and other optimization methods to automatically explore the large design space. However, these methods have traditionally relied on single-agent RL/ML formulations. It is unclear how scalable single-agent formulations are as we increase the complexity of the design space (e.g., full stack System-on-Chip design). Therefore, we propose an alternative formulation that leverages Multi-Agent RL (MARL) to tackle this problem. The key idea behind using MARL is an observation that parameters across different sub-systems are more or less independent, thus allowing a decentralized role assigned to each agent. We test this hypothesis by designing domain-specific DRAM memory controller for several workload traces. Our evaluation shows that the MARL formulation consistently outperforms single-agent RL baselines such as Proximal Policy Optimization and Soft Actor-Critic over different target objectives such as low power and latency. To this end, this work opens the pathway for new and promising research in MARL solutions for hardware architecture search.

Here we show that a Large Language Model (LLM) can serve as a foundation model for a Chemical Language Model (CLM) which performs at or above the level of CLMs trained solely on chemical SMILES string data. Using supervised fine-tuning (SFT) and direct preference optimization (DPO) on the open-source Llama LLM, we demonstrate that we can train an LLM to respond to prompts such as generating molecules with properties of interest to drug development. This overall framework allows an LLM to not just be a chatbot client for chemistry and materials tasks, but can be adapted to speak more directly as a CLM which can generate molecules with user-specified properties.

The primary aim of single-image super-resolution is to construct high-resolution (HR) images from corresponding low-resolution (LR) inputs. In previous approaches, which have generally been supervised, the training objective typically measures a pixel-wise average distance between the super-resolved (SR) and HR images. Optimizing such metrics often leads to blurring, especially in high variance (detailed) regions. We propose an alternative formulation of the super-resolution problem based on creating realistic SR images that downscale correctly. We present an algorithm addressing this problem, PULSE (Photo Upsampling via Latent Space Exploration), which generates high-resolution, realistic images at resolutions previously unseen in the literature. It accomplishes this in an entirely self-supervised fashion and is not confined to a specific degradation operator used during training, unlike previous methods (which require supervised training on databases of LR-HR image pairs). Instead of starting with the LR image and slowly adding detail, PULSE traverses the high-resolution natural image manifold, searching for images that downscale to the original LR image. This is formalized through the "downscaling loss," which guides exploration through the latent space of a generative model. By leveraging properties of high-dimensional Gaussians, we restrict the search space to guarantee realistic outputs. PULSE thereby generates super-resolved images that both are realistic and downscale correctly. We show proof of concept of our approach in the domain of face super-resolution (i.e., face hallucination). We also present a discussion of the limitations and biases of the method as currently implemented with an accompanying model card with relevant metrics. Our method outperforms state-of-the-art methods in perceptual quality at higher resolutions and scale factors than previously possible.

GraphRAG addresses significant challenges in Retrieval-Augmented Generation (RAG) by leveraging graphs with embedded knowledge to enhance the reasoning capabilities of Large Language Models (LLMs). Despite its promising potential, the GraphRAG community currently lacks a unified framework for fine-grained decomposition of the graph-based knowledge retrieval process. Furthermore, there is no systematic categorization or evaluation of existing solutions within the retrieval process. In this paper, we present LEGO-GraphRAG, a modular framework that decomposes the retrieval process of GraphRAG into three interconnected modules: subgraph-extraction, path-filtering, and path-refinement. We systematically summarize and classify the algorithms and neural network (NN) models relevant to each module, providing a clearer understanding of the design space for GraphRAG instances. Additionally, we identify key design factors, such as Graph Coupling and Computational Cost, that influence the effectiveness of GraphRAG implementations. Through extensive empirical studies, we construct high-quality GraphRAG instances using a representative selection of solutions and analyze their impact on retrieval and reasoning performance. Our findings offer critical insights into optimizing GraphRAG instance design, ultimately contributing to the advancement of more accurate and contextually relevant LLM applications.

Human space exploration beyond low Earth orbit will involve missions of significant distance and duration. To effectively mitigate myriad space health hazards, paradigm shifts in data and space health systems are necessary to enable Earth-independence, rather than Earth-reliance. Promising developments in the fields of artificial intelligence and machine learning for biology and health can address these needs. We propose an appropriately autonomous and intelligent Precision Space Health system that will monitor, aggregate, and assess biomedical statuses; analyze and predict personalized adverse health outcomes; adapt and respond to newly accumulated data; and provide preventive, actionable, and timely insights to individual deep space crew members and iterative decision support to their crew medical officer. Here we present a summary of recommendations from a workshop organized by the National Aeronautics and Space Administration, on future applications of artificial intelligence in space biology and health. In the next decade, biomonitoring technology, biomarker science, spacecraft hardware, intelligent software, and streamlined data management must mature and be woven together into a Precision Space Health system to enable humanity to thrive in deep space.

In this paper, we focus on how artificial intelligence (AI) can be used to assist users in the creation of anime portraits, that is, converting rough sketches into anime portraits during their sketching process. The input is a sequence of incomplete freehand sketches that are gradually refined stroke by stroke, while the output is a sequence of high-quality anime portraits that correspond to the input sketches as guidance. Although recent GANs can generate high quality images, it is a challenging problem to maintain the high quality of generated images from sketches with a low degree of completion due to ill-posed problems in conditional image generation. Even with the latest sketch-to-image (S2I) technology, it is still difficult to create high-quality images from incomplete rough sketches for anime portraits since anime style tend to be more abstract than in realistic style. To address this issue, we adopt a latent space exploration of StyleGAN with a two-stage training strategy. We consider the input strokes of a freehand sketch to correspond to edge information-related attributes in the latent structural code of StyleGAN, and term the matching between strokes and these attributes stroke-level disentanglement. In the first stage, we trained an image encoder with the pre-trained StyleGAN model as a teacher encoder. In the second stage, we simulated the drawing process of the generated images without any additional data (labels) and trained the sketch encoder for incomplete progressive sketches to generate high-quality portrait images with feature alignment to the disentangled representations in the teacher encoder. We verified the proposed progressive S2I system with both qualitative and quantitative evaluations and achieved high-quality anime portraits from incomplete progressive sketches. Our user study proved its effectiveness in art creation assistance for the anime style.

A modified LAB algorithm is introduced in this paper. It builds upon the original LAB algorithm (Reddy et al. 2023), which is a socio-inspired algorithm that models competitive and learning behaviours within a group, establishing hierarchical roles. The proposed algorithm incorporates the roulette wheel approach and a reduction factor introducing inter-group competition and iteratively narrowing down the sample space. The algorithm is validated by solving the benchmark test problems from CEC 2005 and CEC 2017. The solutions are validated using standard statistical tests such as two-sided and pairwise signed rank Wilcoxon test and Friedman rank test. The algorithm exhibited improved and superior robustness as well as search space exploration capabilities. Furthermore, a Clustering-Based Search Space Reduction (C-SSR) method is proposed, making the algorithm capable to solve constrained problems. The C-SSR method enables the algorithm to identify clusters of feasible regions, satisfying the constraints and contributing to achieve the optimal solution. This method demonstrates its effectiveness as a potential alternative to traditional constraint handling techniques. The results obtained using the Modified LAB algorithm are then compared with those achieved by other recent metaheuristic algorithms.

We present SpaceTimePilot, a video diffusion model that disentangles space and time for controllable generative rendering. Given a monocular video, SpaceTimePilot can independently alter the camera viewpoint and the motion sequence within the generative process, re-rendering the scene for continuous and arbitrary exploration across space and time. To achieve this, we introduce an effective animation time-embedding mechanism in the diffusion process, allowing explicit control of the output video's motion sequence with respect to that of the source video. As no datasets provide paired videos of the same dynamic scene with continuous temporal variations, we propose a simple yet effective temporal-warping training scheme that repurposes existing multi-view datasets to mimic temporal differences. This strategy effectively supervises the model to learn temporal control and achieve robust space-time disentanglement. To further enhance the precision of dual control, we introduce two additional components: an improved camera-conditioning mechanism that allows altering the camera from the first frame, and CamxTime, the first synthetic space-and-time full-coverage rendering dataset that provides fully free space-time video trajectories within a scene. Joint training on the temporal-warping scheme and the CamxTime dataset yields more precise temporal control. We evaluate SpaceTimePilot on both real-world and synthetic data, demonstrating clear space-time disentanglement and strong results compared to prior work. Project page: https://zheninghuang.github.io/Space-Time-Pilot/ Code: https://github.com/ZheningHuang/spacetimepilot

Chemical language models (CLMs) are prominent for their effectiveness in exploring chemical space and enabling molecular engineering. However, while exploring chemical-linguistic space, CLMs suffer from the gap between natural language and molecular representations. This challenge is primarily due to the inherent modeling differences between molecules and texts: molecules operate unified modeling to learn chemical space, while natural language sequentially models the semantic space. Additionally, the limited availability of high-quality text-to-molecule datasets further exacerbates this challenge. To address the problem, we first verified the information bias in molecular representations from different perspectives. We then developed the Heterogeneous Molecular Encoding (HME) framework, a unified molecular encoder compressing the molecular features from fragment sequence, topology, and conformation with Q-learning. To better model chemical-linguistic space, we further constructed the MCMoD dataset, which contains over one million molecules with various conditions, including properties, fragments, and descriptions. Experimentally, HME promotes CLMs to achieve chemical-linguistic sharing space exploration: (1) chemical space exploration with linguistic guidance, where HME achieves significant improvements (+37.8\% FCD) for molecular design in multiple constraints, even in zero-shot scenarios; (2) linguistic space exploration with molecular guidance, where HME generates textual descriptions with high qualities (+11.6\% BLEU) for molecules. These results highlight the precision of HME in handling multi-objective and cross-domain tasks, as well as its remarkable generalization capability on unseen task combinations. HME offers a new perspective on navigating chemical-linguistic sharing space, advancing the potential of CLMs in both fundamental research and practical applications in chemistry.

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure that designs are synthetically tractable. By incorporating a scalable transformer architecture and a diffusion module for building block selection, SynFormer surpasses existing models in synthesizable molecular design. We demonstrate SynFormer's effectiveness in two key applications: (1) local chemical space exploration, where the model generates synthesizable analogs of a reference molecule, and (2) global chemical space exploration, where the model aims to identify optimal molecules according to a black-box property prediction oracle. Additionally, we demonstrate the scalability of our approach via the improvement in performance as more computational resources become available. With our code and trained models openly available, we hope that SynFormer will find use across applications in drug discovery and materials science.

Reward-based optimization algorithms require both exploration, to find rewards, and exploitation, to maximize performance. The need for efficient exploration is even more significant in sparse reward settings, in which performance feedback is given sparingly, thus rendering it unsuitable for guiding the search process. In this work, we introduce the SparsE Reward Exploration via Novelty and Emitters (SERENE) algorithm, capable of efficiently exploring a search space, as well as optimizing rewards found in potentially disparate areas. Contrary to existing emitters-based approaches, SERENE separates the search space exploration and reward exploitation into two alternating processes. The first process performs exploration through Novelty Search, a divergent search algorithm. The second one exploits discovered reward areas through emitters, i.e. local instances of population-based optimization algorithms. A meta-scheduler allocates a global computational budget by alternating between the two processes, ensuring the discovery and efficient exploitation of disjoint reward areas. SERENE returns both a collection of diverse solutions covering the search space and a collection of high-performing solutions for each distinct reward area. We evaluate SERENE on various sparse reward environments and show it compares favorably to existing baselines.

Latent space exploration is a technique that discovers interpretable latent directions and manipulates latent codes to edit various attributes in images generated by generative adversarial networks (GANs). However, in previous work, spatial control is limited to simple transformations (e.g., translation and rotation), and it is laborious to identify appropriate latent directions and adjust their parameters. In this paper, we tackle the problem of editing the StyleGAN image layout by annotating the image directly. To do so, we propose an interactive framework for manipulating latent codes in accordance with the user inputs. In our framework, the user annotates a StyleGAN image with locations they want to move or not and specifies a movement direction by mouse dragging. From these user inputs and initial latent codes, our latent transformer based on a transformer encoder-decoder architecture estimates the output latent codes, which are fed to the StyleGAN generator to obtain a result image. To train our latent transformer, we utilize synthetic data and pseudo-user inputs generated by off-the-shelf StyleGAN and optical flow models, without manual supervision. Quantitative and qualitative evaluations demonstrate the effectiveness of our method over existing methods.

Mixture of Experts (MoEs) have become a central component of many state-of-the-art open-source and proprietary large language models. Despite their widespread adoption, it remains unclear how close existing MoE architectures are to optimal with respect to inference cost, as measured by accuracy per floating-point operation and per parameter. In this work, we revisit MoE design from a hardware-software co-design perspective, grounded in empirical and theoretical considerations. We characterize key performance bottlenecks across diverse deployment regimes, spanning offline high-throughput execution and online, latency-critical inference. Guided by these insights, we introduce LatentMoE, a new model architecture resulting from systematic design exploration and optimized for maximal accuracy per unit of compute. Empirical design space exploration at scales of up to 95B parameters and over a 1T-token training horizon, together with supporting theoretical analysis, shows that LatentMoE consistently outperforms standard MoE architectures in terms of accuracy per FLOP and per parameter. Given its strong performance, the LatentMoE architecture has been adopted by the flagship Nemotron-3 Super and Ultra models and scaled to substantially larger regimes, including longer token horizons and larger model sizes, as reported in Nvidia et al. (arXiv:2512.20856).

Machine learning is a prevalent approach to tame the complexity of design space exploration for domain-specific architectures. Using ML for design space exploration poses challenges. First, it's not straightforward to identify the suitable algorithm from an increasing pool of ML methods. Second, assessing the trade-offs between performance and sample efficiency across these methods is inconclusive. Finally, lack of a holistic framework for fair, reproducible, and objective comparison across these methods hinders progress of adopting ML-aided architecture design space exploration and impedes creating repeatable artifacts. To mitigate these challenges, we introduce ArchGym, an open-source gym and easy-to-extend framework that connects diverse search algorithms to architecture simulators. To demonstrate utility, we evaluate ArchGym across multiple vanilla and domain-specific search algorithms in designing custom memory controller, deep neural network accelerators, and custom SoC for AR/VR workloads, encompassing over 21K experiments. Results suggest that with unlimited samples, ML algorithms are equally favorable to meet user-defined target specification if hyperparameters are tuned; no solution is necessarily better than another (e.g., reinforcement learning vs. Bayesian methods). We coin the term hyperparameter lottery to describe the chance for a search algorithm to find an optimal design provided meticulously selected hyperparameters. The ease of data collection and aggregation in ArchGym facilitates research in ML-aided architecture design space exploration. As a case study, we show this advantage by developing a proxy cost model with an RMSE of 0.61% that offers a 2,000-fold reduction in simulation time. Code and data for ArchGym is available at https://bit.ly/ArchGym.

This paper presents a configurable Convolutional Neural Network Accelerator (CNNA) for a System on Chip design (SoC). The goal was to accelerate inference of different deep learning networks on an embedded SoC platform. The presented CNNA has a scalable architecture which uses High Level Synthesis (HLS) and SystemC for the hardware accelerator. It is able to accelerate any Convolutional Neural Network (CNN) exported from Python and supports a combination of convolutional, max-pooling, and fully connected layers. A training method with fixed-point quantized weights is proposed and presented in the paper. The CNNA is template-based, enabling it to scale for different targets of the Xilinx Zynq platform. This approach enables design space exploration, which makes it possible to explore several configurations of the CNNA during C- and RTL-simulation, fitting it to the desired platform and model. The CNN VGG16 was used to test the solution on a Xilinx Ultra96 board using PYNQ. The result gave a high level of accuracy in training with an auto-scaled fixed-point Q2.14 format compared to a similar floating-point model. It was able to perform inference in 2.0 seconds, while having an average power consumption of 2.63 W, which corresponds to a power efficiency of 6.0 GOPS/W.

Large language models (LLMs) show strong performance across natural language processing (NLP), mathematical reasoning, and programming, and recent large reasoning models (LRMs) further emphasize explicit reasoning. Yet their computational limits, particularly spatial complexity constrained by finite context windows, remain poorly understood. While recent works often focus on problems within the NP complexity class, we push the boundary by introducing a novel benchmark grounded in two PSPACE-complete regular expression (regex) problems: equivalence decision (RegexEQ) and minimization (RegexMin). PSPACE-complete problems serve as a more rigorous standard for assessing computational capacity, as their solutions require massive search space exploration. We perform a double-exponential space exploration to construct a labeled dataset of over a million regex instances with a sound filtering process to build the benchmark. We conduct extensive evaluations on 6 LLMs and 5 LRMs of varying scales, revealing common failure patterns such as verbosity and repetition. With its well-defined structure and quantitative evaluation metrics, this work presents the first empirical investigation into the spatial computational limitations of LLMs and LRMs, offering a new framework for evaluating their advanced reasoning capabilities. Our code is available at https://github.com/hyundong98/RegexPSPACE .

Multi-Head Latent Attention (MLA), introduced in DeepSeek-V2, improves the efficiency of large language models by projecting query, key, and value tensors into a compact latent space. This architectural change reduces the KV-cache size and significantly lowers memory bandwidth demands, particularly in the autoregressive decode phase. This letter presents the first hardware-centric analysis of MLA, comparing it to conventional Multi-Head Attention (MHA) and evaluating its implications for accelerator performance. We identify two alternative execution schemes of MLA--reusing, resp. recomputing latent projection matrices--which offer distinct trade-offs between compute and memory access. Using the Stream design space exploration framework, we model their throughput and energy cost across a range of hardware platforms and find that MLA can shift attention workloads toward the compute-bound regime. Our results show that MLA not only reduces bandwidth usage but also enables adaptable execution strategies aligned with hardware constraints. Compared to MHA, it provides more stable and efficient performance, particularly on bandwidth-limited hardware platforms. These findings emphasize MLA's relevance as a co-design opportunity for future AI accelerators.

Post-Training Quantization (PTQ) is a powerful technique for model compression, reducing the precision of neural networks without additional training overhead. Recent works have investigated adopting 8-bit floating-point quantization (FP8) in the context of PTQ for model inference. However, the exploration of floating-point formats smaller than 8 bits and their comparison with integer quantization remains relatively limited. In this work, we present minifloats, which are reduced-precision floating-point formats capable of further reducing the memory footprint, latency, and energy cost of a model while approaching full-precision model accuracy. Our work presents a novel PTQ design-space exploration, comparing minifloat and integer quantization schemes across a range of 3 to 8 bits for both weights and activations. We examine the applicability of various PTQ techniques to minifloats, including weight equalization, bias correction, SmoothQuant, gradient-based learned rounding, and the GPTQ method. Our experiments validate the effectiveness of low-precision minifloats when compared to their integer counterparts across a spectrum of accuracy-precision trade-offs on a set of reference deep learning vision workloads. Finally, we evaluate our results against an FPGA-based hardware cost model, showing that integer quantization often remains the Pareto-optimal option, given its relatively smaller hardware resource footprint.

While diffusion models excel at generating high-quality images from text prompts, they struggle with visual consistency in image sequences. Existing methods generate each image independently, leading to disjointed narratives - a challenge further exacerbated in non-linear storytelling, where scenes must connect beyond adjacent frames. We introduce a novel beam search strategy for latent space exploration, enabling conditional generation of full image sequences with beam search decoding. Unlike prior approaches that use fixed latent priors, our method dynamically searches for an optimal sequence of latent representations, ensuring coherent visual transitions. To address beam search's quadratic complexity, we integrate a cross-attention mechanism that efficiently scores search paths and enables pruning, prioritizing alignment with both textual prompts and visual context. Human evaluations confirm that our approach outperforms baseline methods, producing full sequences with superior coherence, visual continuity, and textual alignment. By bridging advances in search optimization and latent space refinement, this work sets a new standard for structured image sequence generation.

Analog front-end design heavily relies on specialized human expertise and costly trial-and-error simulations, which motivated many prior works on analog design automation. However, efficient and effective exploration of the vast and complex design space remains constrained by the time-consuming nature of SPICE simulations, making effective design automation a challenging endeavor. In this paper, we introduce INSIGHT, a GPU-powered, technology-agnostic, effective universal neural simulator in the analog front-end design automation loop. INSIGHT accurately predicts the performance metrics of analog circuits across various technologies with just a few microseconds of inference time. Notably, its autoregressive capabilities enable INSIGHT to accurately predict simulation-costly critical transient specifications leveraging less expensive performance metric information. The low cost and high fidelity feature make INSIGHT a good substitute for standard simulators in analog front-end optimization frameworks. INSIGHT is compatible with any optimization framework, facilitating enhanced design space exploration for sample efficiency through sophisticated offline learning and adaptation techniques. Our experiments demonstrate that INSIGHT-M, a model-based batch reinforcement learning sizing framework with INSIGHT as the accurate surrogate, only requires < 20 real-time simulations with 100-1000x lower simulation costs and significant speedup over existing sizing methods.

Space biology research aims to understand fundamental effects of spaceflight on organisms, develop foundational knowledge to support deep space exploration, and ultimately bioengineer spacecraft and habitats to stabilize the ecosystem of plants, crops, microbes, animals, and humans for sustained multi-planetary life. To advance these aims, the field leverages experiments, platforms, data, and model organisms from both spaceborne and ground-analog studies. As research is extended beyond low Earth orbit, experiments and platforms must be maximally autonomous, light, agile, and intelligent to expedite knowledge discovery. Here we present a summary of recommendations from a workshop organized by the National Aeronautics and Space Administration on artificial intelligence, machine learning, and modeling applications which offer key solutions toward these space biology challenges. In the next decade, the synthesis of artificial intelligence into the field of space biology will deepen the biological understanding of spaceflight effects, facilitate predictive modeling and analytics, support maximally autonomous and reproducible experiments, and efficiently manage spaceborne data and metadata, all with the goal to enable life to thrive in deep space.

Recent reinforcement learning (RL) methods improve LLM reasoning by optimizing discrete Chain-of-Thought (CoT) generation; however, exploration in token space often suffers from diversity collapse as policy entropy decreases due to mode elicitation behavior in discrete RL. To mitigate this issue, we propose Latent Diffusion Reasoning with Reinforcement Learning (LaDi-RL), a framework that conducts exploration directly in a continuous latent space, where latent variables encode semantic-level reasoning trajectories. By modeling exploration via guided diffusion, multi-step denoising distributes stochasticity and preserves multiple coexisting solution modes without mutual suppression. Furthermore, by decoupling latent-space exploration from text-space generation, we show that latent diffusion-based optimization is more effective than text-space policy optimization alone, while a complementary text policy provides additional gains when combined with latent exploration. Experiments on code generation and mathematical reasoning benchmarks demonstrate consistent improvements in both pass@1 and pass@k over discrete RL baselines, with absolute pass@1 gains of +9.4% on code generation and +5.7% on mathematical reasoning, highlighting diffusion-based latent RL as a principled alternative to discrete token-level RL for reasoning.

Vehicles today comprise intelligent systems like connected autonomous driving and advanced driving assistance systems (ADAS) to enhance the driving experience, which is enabled through increased connectivity to infrastructure and fusion of information from different sensing modes. However, the rising connectivity coupled with the legacy network architecture within vehicles can be exploited for launching active and passive attacks on critical vehicle systems and directly affecting the safety of passengers. Machine learning-based intrusion detection models have been shown to successfully detect multiple targeted attack vectors in recent literature, whose deployments are enabled through quantised neural networks targeting low-power platforms. Multiple models are often required to simultaneously detect multiple attack vectors, increasing the area, (resource) cost, and energy consumption. In this paper, we present a case for utilising custom-quantised MLP's (CQMLP) as a multi-class classification model, capable of detecting multiple attacks from the benign flow of controller area network (CAN) messages. The specific quantisation and neural architecture are determined through a joint design space exploration, resulting in our choice of the 2-bit precision and the n-layer MLP. Our 2-bit version is trained using Brevitas and optimised as a dataflow hardware model through the FINN toolflow from AMD/Xilinx, targeting an XCZU7EV device. We show that the 2-bit CQMLP model, when integrated as the IDS, can detect malicious attack messages (DoS, fuzzing, and spoofing attack) with a very high accuracy of 99.9%, on par with the state-of-the-art methods in the literature. Furthermore, the dataflow model can perform line rate detection at a latency of 0.11 ms from message reception while consuming 0.23 mJ/inference, making it ideally suited for integration with an ECU in critical CAN networks.

We present PyCARL, a PyNN-based common Python programming interface for hardware-software co-simulation of spiking neural network (SNN). Through PyCARL, we make the following two key contributions. First, we provide an interface of PyNN to CARLsim, a computationally-efficient, GPU-accelerated and biophysically-detailed SNN simulator. PyCARL facilitates joint development of machine learning models and code sharing between CARLsim and PyNN users, promoting an integrated and larger neuromorphic community. Second, we integrate cycle-accurate models of state-of-the-art neuromorphic hardware such as TrueNorth, Loihi, and DynapSE in PyCARL, to accurately model hardware latencies that delay spikes between communicating neurons and degrade performance. PyCARL allows users to analyze and optimize the performance difference between software-only simulation and hardware-software co-simulation of their machine learning models. We show that system designers can also use PyCARL to perform design-space exploration early in the product development stage, facilitating faster time-to-deployment of neuromorphic products. We evaluate the memory usage and simulation time of PyCARL using functionality tests, synthetic SNNs, and realistic applications. Our results demonstrate that for large SNNs, PyCARL does not lead to any significant overhead compared to CARLsim. We also use PyCARL to analyze these SNNs for a state-of-the-art neuromorphic hardware and demonstrate a significant performance deviation from software-only simulations. PyCARL allows to evaluate and minimize such differences early during model development.

Large Language Models (LLMs) were shown to struggle with long-term planning, which may be caused by the limited way in which they explore the space of possible solutions. We propose an architecture where a Reinforcement Learning (RL) Agent guides an LLM's space exploration: (1) the Agent has access to domain-specific information, and can therefore make decisions about the quality of candidate solutions based on specific and relevant metrics, which were not explicitly considered by the LLM's training objective; (2) the LLM can focus on generating immediate next steps, without the need for long-term planning. We allow non-linear reasoning by exploring alternative paths and backtracking. We evaluate this architecture on the program equivalence task, and compare it against Chain of Thought (CoT) and Tree of Thoughts (ToT). We assess both the downstream task, denoting the binary classification, and the intermediate reasoning steps. Our approach compares positively against CoT and ToT.

In today's rapidly evolving field of electronic design automation (EDA), the complexity of hardware designs is increasing, necessitating more sophisticated automation solutions. High-level synthesis (HLS), as a pivotal solution, automates hardware designs from high-level abstractions (e.g., C/C++). However, it faces significant challenges, particularly in design space exploration and optimization. While large language models (LLMs) have shown notable capabilities in code generation, their application to HLS has been limited due to the scarcity of (publicly) available HLS code datasets. Hence, research in this domain has primarily focused on techniques such as prompt engineering and retrieval-augmented generation (RAG). To overcome this limitation, this paper introduces SAGE-HLS, the first-of-its-kind fine-tuned LLM specifically for HLS code generation. Our method includes three key advancements: (i) We implement Verilog-to-C/C++ porting, converting verified and synthesizable Verilog codes into corresponding C, creating a dataset of 16.7K HLS codes; (ii) We implement a fine-tuning strategy, which is based on instruction prompting to code generation guided by abstract syntax tree (AST); (iii) We develop a semi-automated evaluation framework using VerilogEval to assess the functionality of the generated HLS code. Our experiments show that SAGE-HLS, fined-tuned on the QwenCoder (2.5) 7B model, achieves a near 100% success rate in code synthesizability and a 75% success rate in functional correctness.

3D-consistent image generation from a single 2D semantic label is an important and challenging research topic in computer graphics and computer vision. Although some related works have made great progress in this field, most of the existing methods suffer from poor disentanglement performance of shape and appearance, and lack multi-modal control. In this paper, we propose a novel end-to-end 3D-aware image generation and editing model incorporating multiple types of conditional inputs, including pure noise, text and reference image. On the one hand, we dive into the latent space of 3D Generative Adversarial Networks (GANs) and propose a novel disentanglement strategy to separate appearance features from shape features during the generation process. On the other hand, we propose a unified framework for flexible image generation and editing tasks with multi-modal conditions. Our method can generate diverse images with distinct noises, edit the attribute through a text description and conduct style transfer by giving a reference RGB image. Extensive experiments demonstrate that the proposed method outperforms alternative approaches both qualitatively and quantitatively on image generation and editing.

We apply preference learning to the task of language model-guided design of novel structural alloys. In contrast to prior work that focuses on generating stable inorganic crystals, our approach targets the synthesizeability of a specific structural class: BCC/B2 superalloys, an underexplored family of materials with potential applications in extreme environments. Using three open-weight models (LLaMA-3.1, Gemma-2, and OLMo-2), we demonstrate that language models can be optimized for multiple design objectives using a single, unified reward signal through Direct Preference Optimization (DPO). Unlike prior approaches that rely on heuristic or human-in-the-loop feedback (costly), our reward signal is derived from thermodynamic phase calculations, offering a scientifically grounded criterion for model tuning. To our knowledge, this is the first demonstration of preference-tuning a language model using physics-grounded feedback for structural alloy design. The resulting framework is general and extensible, providing a path forward for intelligent design-space exploration across a range of physical science domains.

We introduce ShinkaEvolve: a new open-source framework leveraging large language models (LLMs) to advance scientific discovery with state-of-the-art performance and unprecedented efficiency. Recent advances in scaling inference time compute of LLMs have enabled significant progress in generalized scientific discovery. These approaches rely on evolutionary agentic harnesses that leverage LLMs as mutation operators to generate candidate solutions. However, current code evolution methods suffer from critical limitations: they are sample inefficient, requiring thousands of samples to identify effective solutions, and remain closed-source, hindering broad adoption and extension. ShinkaEvolve addresses these limitations, introducing three key innovations: a parent sampling technique balancing exploration and exploitation, code novelty rejection-sampling for efficient search space exploration, and a bandit-based LLM ensemble selection strategy. We evaluate ShinkaEvolve across diverse tasks, demonstrating consistent improvements in sample efficiency and solution quality. ShinkaEvolve discovers a new state-of-the-art circle packing solution using only 150 samples, designs high-performing agentic harnesses for AIME mathematical reasoning tasks, identifies improvements to ALE-Bench competitive programming solutions, and discovers novel mixture-of-expert load balancing loss functions that illuminate the space of optimization strategies. Our results demonstrate that ShinkaEvolve achieves broad applicability with exceptional sample efficiency. By providing open-source accessibility and cost-efficiency, this work democratizes open-ended discovery across diverse computational problems.

Hardware security vulnerabilities in computing systems compromise the security defenses of not only the hardware but also the software running on it. Recent research has shown that hardware fuzzing is a promising technique to efficiently detect such vulnerabilities in large-scale designs such as modern processors. However, the current fuzzing techniques do not adjust their strategies dynamically toward faster and higher design space exploration, resulting in slow vulnerability detection, evident through their low design coverage. To address this problem, we propose PSOFuzz, which uses particle swarm optimization (PSO) to schedule the mutation operators and to generate initial input programs dynamically with the objective of detecting vulnerabilities quickly. Unlike traditional PSO, which finds a single optimal solution, we use a modified PSO that dynamically computes the optimal solution for selecting mutation operators required to explore new design regions in hardware. We also address the challenge of inefficient initial seed generation by employing PSO-based seed generation. Including these optimizations, our final formulation outperforms fuzzers without PSO. Experiments show that PSOFuzz achieves up to 15.25times speedup for vulnerability detection and up to 2.22times speedup for coverage compared to the state-of-the-art simulation-based hardware fuzzer.

Bone degradation, especially for astronauts in microgravity conditions, is crucial for space exploration missions since the lower applied external forces accelerate the diminution in bone stiffness and strength substantially. Although existing computational models help us understand this phenomenon and possibly restrict its effect in the future, they are time-consuming to simulate the changes in the bones, not just the bone microstructures, of each individual in detail. In this study, a robust yet fast computational method to predict and visualize bone degradation has been developed. Our deep-learning method, TransVNet, can take in different 3D voxelized images and predict their evolution throughout months utilizing a hybrid 3D-CNN-VisionTransformer autoencoder architecture. Because of limited available experimental data and challenges of obtaining new samples, a digital twin dataset of diverse and initial bone-like microstructures was generated to train our TransVNet on the evolution of the 3D images through a previously developed degradation model for microgravity.

High-Level Synthesis (HLS) plays a crucial role in modern hardware design by transforming high-level code into optimized hardware implementations. However, progress in applying machine learning (ML) to HLS optimization has been hindered by a shortage of sufficiently large and diverse datasets. To bridge this gap, we introduce ForgeHLS, a large-scale, open-source dataset explicitly designed for ML-driven HLS research. ForgeHLS comprises over 400k diverse designs generated from 846 kernels covering a broad range of application domains, consuming over 200k CPU hours during dataset construction. Each kernel includes systematically automated pragma insertions (loop unrolling, pipelining, array partitioning), combined with extensive design space exploration using Bayesian optimization. Compared to existing datasets, ForgeHLS significantly enhances scale, diversity, and design coverage. We further define and evaluate representative downstream tasks in Quality of Result (QoR) prediction and automated pragma exploration, clearly demonstrating ForgeHLS utility for developing and improving ML-based HLS optimization methodologies. The dataset and code are public at https://github.com/zedong-peng/ForgeHLS.

Large Language Models (LLMs) have revolutionized natural language processing through their state of art reasoning capabilities. This paper explores the convergence of LLM reasoning techniques and feature generation for machine learning tasks. We examine four key reasoning approaches: Chain of Thought, Tree of Thoughts, Retrieval-Augmented Generation, and Thought Space Exploration. Our analysis reveals how these approaches can be used to identify effective feature generation rules without having to manually specify search spaces. The paper categorizes LLM-based feature generation methods across various domains including finance, healthcare, and text analytics. LLMs can extract key information from clinical notes and radiology reports in healthcare, by enabling more efficient data utilization. In finance, LLMs facilitate text generation, summarization, and entity extraction from complex documents. We analyze evaluation methodologies for assessing feature quality and downstream performance, with particular attention to OCTree's decision tree reasoning approach that provides language-based feedback for iterative improvements. Current challenges include hallucination, computational efficiency, and domain adaptation. As of March 2025, emerging approaches include inference-time compute scaling, reinforcement learning, and supervised fine-tuning with model distillation. Future directions point toward multimodal feature generation, self-improving systems, and neuro-symbolic approaches. This paper provides a detailed overview of an emerging field that promises to automate and enhance feature engineering through language model reasoning.

Recent advancements in Large Language Models (LLMs) have enhanced the reasoning capabilities of embodied agents, driving progress toward AGI-powered robotics. While LLMs have been applied to tasks like semantic reasoning and task generalization, their potential in open physical space exploration remains underexplored. This paper introduces FaGeL (Fabric aGent empowered by embodied intelligence with LLMs), an embodied agent integrating smart fabric technology for seamless, non-intrusive human-agent interaction. FaGeL autonomously generates tasks using multimodal data from wearable and ambient sensors, refining its behavior based on implicit human feedback in generated text, without explicit ratings or preferences. We also introduce a token-level saliency map to visualize LLM fine-tuning, enhancing the interpretability of token-level alignment. The system leverages dual feedback mechanisms to improve token-level alignment and addresses challenges in non-intrusive human-machine interaction and cognition evolution. Our contributions include FaGeL's development, the DualCUT algorithm for AI alignment, and experimental validation in cooperative tasks, demonstrating FaGeL's ability to adapt and evolve autonomously through implicit feedback. In the future, we plan to explore FaGeL's scalability in dynamic environments and its integration with other AI systems to develop AGI agents that adapt seamlessly to diverse human needs.

Policy gradient methods hold great potential for solving complex continuous control tasks. Still, their training efficiency can be improved by exploiting structure within the optimization problem. Recent work indicates that supervised learning can be accelerated by leveraging the fact that gradients lie in a low-dimensional and slowly-changing subspace. In this paper, we conduct a thorough evaluation of this phenomenon for two popular deep policy gradient methods on various simulated benchmark tasks. Our results demonstrate the existence of such gradient subspaces despite the continuously changing data distribution inherent to reinforcement learning. These findings reveal promising directions for future work on more efficient reinforcement learning, e.g., through improving parameter-space exploration or enabling second-order optimization.

Machine learning, the foundation of modern artificial intelligence, has driven innovations that have fundamentally transformed the world. Yet, behind advancements lies a complex and often tedious process requiring labor and compute intensive iteration and experimentation. Engineers and scientists developing machine learning models spend much of their time on trial-and-error tasks instead of conceptualizing innovative solutions or research hypotheses. To address this challenge, we introduce AI-Driven Exploration (AIDE), a machine learning engineering agent powered by large language models (LLMs). AIDE frames machine learning engineering as a code optimization problem, and formulates trial-and-error as a tree search in the space of potential solutions. By strategically reusing and refining promising solutions, AIDE effectively trades computational resources for enhanced performance, achieving state-of-the-art results on multiple machine learning engineering benchmarks, including our Kaggle evaluations, OpenAI MLE-Bench and METRs RE-Bench.

Performing Reinforcement Learning in sparse rewards settings, with very little prior knowledge, is a challenging problem since there is no signal to properly guide the learning process. In such situations, a good search strategy is fundamental. At the same time, not having to adapt the algorithm to every single problem is very desirable. Here we introduce TAXONS, a Task Agnostic eXploration of Outcome spaces through Novelty and Surprise algorithm. Based on a population-based divergent-search approach, it learns a set of diverse policies directly from high-dimensional observations, without any task-specific information. TAXONS builds a repertoire of policies while training an autoencoder on the high-dimensional observation of the final state of the system to build a low-dimensional outcome space. The learned outcome space, combined with the reconstruction error, is used to drive the search for new policies. Results show that TAXONS can find a diverse set of controllers, covering a good part of the ground-truth outcome space, while having no information about such space.

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to efficiently navigate chemical space. Scientific foundation models trained on large unlabeled datasets offer a path toward exploring chemical space across diverse application domains. Here we develop MIST, a family of molecular foundation models with up to an order of magnitude more parameters and data than prior works. Trained using a novel tokenization scheme that comprehensively captures nuclear, electronic, and geometric information, MIST learns from a diverse range of molecules. MIST models have been fine-tuned to predict more than 400 structure -- property relationships and match or exceed state-of-the-art performance across benchmarks spanning physiology, electrochemistry, and quantum chemistry. We demonstrate the ability of these models to solve real-world problems across chemical space, including multiobjective electrolyte solvent screening, olfactory perception mapping, isotope half-life prediction, stereochemical reasoning for chiral organometallic compounds, and binary and multi-component mixture property prediction. Probing MIST models using mechanistic interpretability methods reveals identifiable patterns and trends not explicitly present in the training data, suggesting that the models learn generalizable scientific concepts. We formulate hyperparameter-penalized Bayesian neural scaling laws and use them to reduce the computational cost of model development by an order of magnitude. The methods and findings presented here represent a significant step toward accelerating materials discovery, design, and optimization using foundation models and provide valuable guidance for training compute-optimal scientific foundation models.

Subgraph matching is vital in knowledge graph (KG) question answering, molecule design, scene graph, code and circuit search, etc. Neural methods have shown promising results for subgraph matching. Our study of recent systems suggests refactoring them into a unified design space for graph matching networks. Existing methods occupy only a few isolated patches in this space, which remains largely uncharted. We undertake the first comprehensive exploration of this space, featuring such axes as attention-based vs. soft permutation-based interaction between query and corpus graphs, aligning nodes vs. edges, and the form of the final scoring network that integrates neural representations of the graphs. Our extensive experiments reveal that judicious and hitherto-unexplored combinations of choices in this space lead to large performance benefits. Beyond better performance, our study uncovers valuable insights and establishes general design principles for neural graph representation and interaction, which may be of wider interest.

The human intrinsic desire to pursue knowledge, also known as curiosity, is considered essential in the process of skill acquisition. With the aid of artificial curiosity, we could equip current techniques for control, such as Reinforcement Learning, with more natural exploration capabilities. A promising approach in this respect has consisted of using Bayesian surprise on model parameters, i.e. a metric for the difference between prior and posterior beliefs, to favour exploration. In this contribution, we propose to apply Bayesian surprise in a latent space representing the agent's current understanding of the dynamics of the system, drastically reducing the computational costs. We extensively evaluate our method by measuring the agent's performance in terms of environment exploration, for continuous tasks, and looking at the game scores achieved, for video games. Our model is computationally cheap and compares positively with current state-of-the-art methods on several problems. We also investigate the effects caused by stochasticity in the environment, which is often a failure case for curiosity-driven agents. In this regime, the results suggest that our approach is resilient to stochastic transitions.

Chain-of-thought reasoning has significantly improved the performance of Large Language Models (LLMs) across various domains. However, this reasoning process has been confined exclusively to textual space, limiting its effectiveness in visually intensive tasks. To address this limitation, we introduce the concept of reasoning in the pixel-space. Within this novel framework, Vision-Language Models (VLMs) are equipped with a suite of visual reasoning operations, such as zoom-in and select-frame. These operations enable VLMs to directly inspect, interrogate, and infer from visual evidences, thereby enhancing reasoning fidelity for visual tasks. Cultivating such pixel-space reasoning capabilities in VLMs presents notable challenges, including the model's initially imbalanced competence and its reluctance to adopt the newly introduced pixel-space operations. We address these challenges through a two-phase training approach. The first phase employs instruction tuning on synthesized reasoning traces to familiarize the model with the novel visual operations. Following this, a reinforcement learning (RL) phase leverages a curiosity-driven reward scheme to balance exploration between pixel-space reasoning and textual reasoning. With these visual operations, VLMs can interact with complex visual inputs, such as information-rich images or videos to proactively gather necessary information. We demonstrate that this approach significantly improves VLM performance across diverse visual reasoning benchmarks. Our 7B model, \model, achieves 84\% on V* bench, 74\% on TallyQA-Complex, and 84\% on InfographicsVQA, marking the highest accuracy achieved by any open-source model to date. These results highlight the importance of pixel-space reasoning and the effectiveness of our framework.

Diffusion Language Models (DLMs) offer order-agnostic generation that can explore many possible decoding trajectories. However, current decoding methods commit to a single trajectory, limiting exploration in trajectory space. We introduce Order-Token Search to explore this space through jointly searching over generation order and token values. Its core is a likelihood estimator that scores denoising actions, enabling stable pruning and efficient exploration of diverse trajectories. Across mathematical reasoning and coding benchmarks, Order-Token Search consistently outperforms baselines on GSM8K, MATH500, Countdown, and HumanEval (3.1%, 3.8%, 7.9%, and 6.8% absolute over backbone), matching or surpassing diffu-GRPO post-trained d1-LLaDA. Our work establishes joint search as a key component for advancing decoding in DLMs.

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.

Large language models (LLMs) can improve their accuracy on various tasks through iteratively refining and revising their output based on feedback. We observe that these revisions can introduce errors, in which case it is better to roll back to a previous result. Further, revisions are typically homogeneous: they use the same reasoning method that produced the initial answer, which may not correct errors. To enable exploration in this space, we present SCREWS, a modular framework for reasoning with revisions. It is comprised of three main modules: Sampling, Conditional Resampling, and Selection, each consisting of sub-modules that can be hand-selected per task. We show that SCREWS not only unifies several previous approaches under a common framework, but also reveals several novel strategies for identifying improved reasoning chains. We evaluate our framework with state-of-the-art LLMs (ChatGPT and GPT-4) on a diverse set of reasoning tasks and uncover useful new reasoning strategies for each: arithmetic word problems, multi-hop question answering, and code debugging. Heterogeneous revision strategies prove to be important, as does selection between original and revised candidates.

Humans learn to master open-ended repertoires of skills by imagining and practicing their own goals. This autotelic learning process, literally the pursuit of self-generated (auto) goals (telos), becomes more and more open-ended as the goals become more diverse, abstract and creative. The resulting exploration of the space of possible skills is supported by an inter-individual exploration: goal representations are culturally evolved and transmitted across individuals, in particular using language. Current artificial agents mostly rely on predefined goal representations corresponding to goal spaces that are either bounded (e.g. list of instructions), or unbounded (e.g. the space of possible visual inputs) but are rarely endowed with the ability to reshape their goal representations, to form new abstractions or to imagine creative goals. In this paper, we introduce a language model augmented autotelic agent (LMA3) that leverages a pretrained language model (LM) to support the representation, generation and learning of diverse, abstract, human-relevant goals. The LM is used as an imperfect model of human cultural transmission; an attempt to capture aspects of humans' common-sense, intuitive physics and overall interests. Specifically, it supports three key components of the autotelic architecture: 1)~a relabeler that describes the goals achieved in the agent's trajectories, 2)~a goal generator that suggests new high-level goals along with their decomposition into subgoals the agent already masters, and 3)~reward functions for each of these goals. Without relying on any hand-coded goal representations, reward functions or curriculum, we show that LMA3 agents learn to master a large diversity of skills in a task-agnostic text-based environment.

The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike.

There has been unprecedented interest in developing agents that expand the boundary of scientific discovery, primarily by optimizing quantitative objective functions specified by scientists. However, for grand challenges in science, these objectives may only be imperfect proxies. We argue that automating objective function design is a central, yet unmet need for scientific discovery agents. In this work, we introduce the Scientific Autonomous Goal-evolving Agent (SAGA) to address this challenge. SAGA employs a bi-level architecture in which an outer loop of LLM agents analyzes optimization outcomes, proposes new objectives, and converts them into computable scoring functions, while an inner loop performs solution optimization under the current objectives. This bi-level design enables systematic exploration of the space of objectives and their trade-offs, rather than treating them as fixed inputs. We demonstrate the framework through a wide range of design applications, including antibiotics, nanobodies, functional DNA sequences, inorganic materials, and chemical processes. Notably, our experimental validation identifies a structurally novel hit with promising potency and safety profiles for E. coli in the antibiotic design task, and three de novo PD-L1 binders in the nanobody design task. These results suggest that automating objective formulation can substantially improve the effectiveness of scientific discovery agents.

Traditional molecular string representations, such as SMILES, often pose challenges for AI-driven molecular design due to their non-sequential depiction of molecular substructures. To address this issue, we introduce Sequential Attachment-based Fragment Embedding (SAFE), a novel line notation for chemical structures. SAFE reimagines SMILES strings as an unordered sequence of interconnected fragment blocks while maintaining full compatibility with existing SMILES parsers. It streamlines complex generative tasks, including scaffold decoration, fragment linking, polymer generation, and scaffold hopping, while facilitating autoregressive generation for fragment-constrained design, thereby eliminating the need for intricate decoding or graph-based models. We demonstrate the effectiveness of SAFE by training an 87-million-parameter GPT2-like model on a dataset containing 1.1 billion SAFE representations. Through extensive experimentation, we show that our SAFE-GPT model exhibits versatile and robust optimization performance. SAFE opens up new avenues for the rapid exploration of chemical space under various constraints, promising breakthroughs in AI-driven molecular design.

Multi-cellular robot design aims to create robots comprised of numerous cells that can be efficiently controlled to perform diverse tasks. Previous research has demonstrated the ability to generate robots for various tasks, but these approaches often optimize robots directly in the vast design space, resulting in robots with complicated morphologies that are hard to control. In response, this paper presents a novel coarse-to-fine method for designing multi-cellular robots. Initially, this strategy seeks optimal coarse-grained robots and progressively refines them. To mitigate the challenge of determining the precise refinement juncture during the coarse-to-fine transition, we introduce the Hyperbolic Embeddings for Robot Design (HERD) framework. HERD unifies robots of various granularity within a shared hyperbolic space and leverages a refined Cross-Entropy Method for optimization. This framework enables our method to autonomously identify areas of exploration in hyperbolic space and concentrate on regions demonstrating promise. Finally, the extensive empirical studies on various challenging tasks sourced from EvoGym show our approach's superior efficiency and generalization capability.

Large language models have achieved remarkable capabilities across domains, yet mechanisms underlying sophisticated reasoning remain elusive. Recent reasoning models outperform comparable instruction-tuned models on complex cognitive tasks, attributed to extended computation through longer chains of thought. Here we show that enhanced reasoning emerges not from extended computation alone, but from simulating multi-agent-like interactions -- a society of thought -- which enables diversification and debate among internal cognitive perspectives characterized by distinct personality traits and domain expertise. Through quantitative analysis and mechanistic interpretability methods applied to reasoning traces, we find that reasoning models like DeepSeek-R1 and QwQ-32B exhibit much greater perspective diversity than instruction-tuned models, activating broader conflict between heterogeneous personality- and expertise-related features during reasoning. This multi-agent structure manifests in conversational behaviors, including question-answering, perspective shifts, and the reconciliation of conflicting views, and in socio-emotional roles that characterize sharp back-and-forth conversations, together accounting for the accuracy advantage in reasoning tasks. Controlled reinforcement learning experiments reveal that base models increase conversational behaviors when rewarded solely for reasoning accuracy, and fine-tuning models with conversational scaffolding accelerates reasoning improvement over base models. These findings indicate that the social organization of thought enables effective exploration of solution spaces. We suggest that reasoning models establish a computational parallel to collective intelligence in human groups, where diversity enables superior problem-solving when systematically structured, which suggests new opportunities for agent organization to harness the wisdom of crowds.

Erasing harmful or proprietary concepts from powerful text to image generators is an emerging safety requirement, yet current "concept erasure" techniques either collapse image quality, rely on brittle adversarial losses, or demand prohibitive retraining cycles. We trace these limitations to a myopic view of the denoising trajectories that govern diffusion based generation. We introduce EraseFlow, the first framework that casts concept unlearning as exploration in the space of denoising paths and optimizes it with GFlowNets equipped with the trajectory balance objective. By sampling entire trajectories rather than single end states, EraseFlow learns a stochastic policy that steers generation away from target concepts while preserving the model's prior. EraseFlow eliminates the need for carefully crafted reward models and by doing this, it generalizes effectively to unseen concepts and avoids hackable rewards while improving the performance. Extensive empirical results demonstrate that EraseFlow outperforms existing baselines and achieves an optimal trade off between performance and prior preservation.

A variety of methods have been proposed to try to explain how deep neural networks make their decisions. Key to those approaches is the need to sample the pixel space efficiently in order to derive importance maps. However, it has been shown that the sampling methods used to date introduce biases and other artifacts, leading to inaccurate estimates of the importance of individual pixels and severely limit the reliability of current explainability methods. Unfortunately, the alternative -- to exhaustively sample the image space is computationally prohibitive. In this paper, we introduce EVA (Explaining using Verified perturbation Analysis) -- the first explainability method guarantee to have an exhaustive exploration of a perturbation space. Specifically, we leverage the beneficial properties of verified perturbation analysis -- time efficiency, tractability and guaranteed complete coverage of a manifold -- to efficiently characterize the input variables that are most likely to drive the model decision. We evaluate the approach systematically and demonstrate state-of-the-art results on multiple benchmarks.

This paper presents an advanced mathematical problem-solving framework, LLaMA-Berry, for enhancing the mathematical reasoning ability of Large Language Models (LLMs). The framework combines Monte Carlo Tree Search (MCTS) with iterative Self-Refine to optimize the reasoning path and utilizes a pairwise reward model to evaluate different paths globally. By leveraging the self-critic and rewriting capabilities of LLMs, Self-Refine applied to MCTS (SR-MCTS) overcomes the inefficiencies and limitations of conventional step-wise and greedy search algorithms by fostering a more efficient exploration of solution spaces. Pairwise Preference Reward Model~(PPRM), inspired by Reinforcement Learning from Human Feedback (RLHF), is then used to model pairwise preferences between solutions, utilizing an Enhanced Borda Count (EBC) method to synthesize these preferences into a global ranking score to find better answers. This approach addresses the challenges of scoring variability and non-independent distributions in mathematical reasoning tasks. The framework has been tested on general and advanced benchmarks, showing superior performance in terms of search efficiency and problem-solving capability compared to existing methods like ToT and rStar, particularly in complex Olympiad-level benchmarks, including GPQA, AIME24 and AMC23.

Generative machine learning (ML) models hold great promise for accelerating materials discovery through the inverse design of inorganic crystals, enabling an unprecedented exploration of chemical space. Yet, the lack of standardized evaluation frameworks makes it challenging to evaluate, compare, and further develop these ML models meaningfully. In this work, we introduce LeMat-GenBench, a unified benchmark for generative models of crystalline materials, supported by a set of evaluation metrics designed to better inform model development and downstream applications. We release both an open-source evaluation suite and a public leaderboard on Hugging Face, and benchmark 12 recent generative models. Results reveal that an increase in stability leads to a decrease in novelty and diversity on average, with no model excelling across all dimensions. Altogether, LeMat-GenBench establishes a reproducible and extensible foundation for fair model comparison and aims to guide the development of more reliable, discovery-oriented generative models for crystalline materials.

Drug discovery is a complex process that involves multiple scenarios and stages, such as fragment-constrained molecule generation, hit generation and lead optimization. However, existing molecular generative models can only tackle one or two of these scenarios and lack the flexibility to address various aspects of the drug discovery pipeline. In this paper, we present Generalist Molecular generative model (GenMol), a versatile framework that addresses these limitations by applying discrete diffusion to the Sequential Attachment-based Fragment Embedding (SAFE) molecular representation. GenMol generates SAFE sequences through non-autoregressive bidirectional parallel decoding, thereby allowing utilization of a molecular context that does not rely on the specific token ordering and enhanced computational efficiency. Moreover, under the discrete diffusion framework, we introduce fragment remasking, a strategy that optimizes molecules by replacing fragments with masked tokens and regenerating them, enabling effective exploration of chemical space. GenMol significantly outperforms the previous GPT-based model trained on SAFE representations in de novo generation and fragment-constrained generation, and achieves state-of-the-art performance in goal-directed hit generation and lead optimization. These experimental results demonstrate that GenMol can tackle a wide range of drug discovery tasks, providing a unified and versatile approach for molecular design.

The objective of domain generalization (DG) is to enhance the transferability of the model learned from a source domain to unobserved domains. To prevent overfitting to a specific domain, Sharpness-Aware Minimization (SAM) reduces source domain's loss sharpness. Although SAM variants have delivered significant improvements in DG, we highlight that there's still potential for improvement in generalizing to unknown domains through the exploration on data space. This paper introduces an objective rooted in both parameter and data perturbed regions for domain generalization, coined Unknown Domain Inconsistency Minimization (UDIM). UDIM reduces the loss landscape inconsistency between source domain and unknown domains. As unknown domains are inaccessible, these domains are empirically crafted by perturbing instances from the source domain dataset. In particular, by aligning the loss landscape acquired in the source domain to the loss landscape of perturbed domains, we expect to achieve generalization grounded on these flat minima for the unknown domains. Theoretically, we validate that merging SAM optimization with the UDIM objective establishes an upper bound for the true objective of the DG task. In an empirical aspect, UDIM consistently outperforms SAM variants across multiple DG benchmark datasets. Notably, UDIM shows statistically significant improvements in scenarios with more restrictive domain information, underscoring UDIM's generalization capability in unseen domains. Our code is available at https://github.com/SJShin-AI/UDIM.

Map representation learned by expert demonstrations has shown promising research value. However, recent advancements in the visual navigation field face challenges due to the lack of human datasets in the real world for efficient supervised representation learning of the environments. We present a Landmark-Aware Visual Navigation (LAVN) dataset to allow for supervised learning of human-centric exploration policies and map building. We collect RGB observation and human point-click pairs as a human annotator explores virtual and real-world environments with the goal of full coverage exploration of the space. The human annotators also provide distinct landmark examples along each trajectory, which we intuit will simplify the task of map or graph building and localization. These human point-clicks serve as direct supervision for waypoint prediction when learning to explore in environments. Our dataset covers a wide spectrum of scenes, including rooms in indoor environments, as well as walkways outdoors. Dataset is available at DOI: 10.5281/zenodo.10608067.

Current advancements in reinforcement learning (RL) have predominantly focused on learning step-based policies that generate actions for each perceived state. While these methods efficiently leverage step information from environmental interaction, they often ignore the temporal correlation between actions, resulting in inefficient exploration and unsmooth trajectories that are challenging to implement on real hardware. Episodic RL (ERL) seeks to overcome these challenges by exploring in parameters space that capture the correlation of actions. However, these approaches typically compromise data efficiency, as they treat trajectories as opaque black boxes. In this work, we introduce a novel ERL algorithm, Temporally-Correlated Episodic RL (TCE), which effectively utilizes step information in episodic policy updates, opening the 'black box' in existing ERL methods while retaining the smooth and consistent exploration in parameter space. TCE synergistically combines the advantages of step-based and episodic RL, achieving comparable performance to recent ERL methods while maintaining data efficiency akin to state-of-the-art (SoTA) step-based RL.

Deep reinforcement learning (RL) methods generally engage in exploratory behavior through noise injection in the action space. An alternative is to add noise directly to the agent's parameters, which can lead to more consistent exploration and a richer set of behaviors. Methods such as evolutionary strategies use parameter perturbations, but discard all temporal structure in the process and require significantly more samples. Combining parameter noise with traditional RL methods allows to combine the best of both worlds. We demonstrate that both off- and on-policy methods benefit from this approach through experimental comparison of DQN, DDPG, and TRPO on high-dimensional discrete action environments as well as continuous control tasks. Our results show that RL with parameter noise learns more efficiently than traditional RL with action space noise and evolutionary strategies individually.

Spatial embodied intelligence requires agents to act to acquire information under partial observability. While multimodal foundation models excel at passive perception, their capacity for active, self-directed exploration remains understudied. We propose Theory of Space, defined as an agent's ability to actively acquire information through self-directed, active exploration and to construct, revise, and exploit a spatial belief from sequential, partial observations. We evaluate this through a benchmark where the goal is curiosity-driven exploration to build an accurate cognitive map. A key innovation is spatial belief probing, which prompts models to reveal their internal spatial representations at each step. Our evaluation of state-of-the-art models reveals several critical bottlenecks. First, we identify an Active-Passive Gap, where performance drops significantly when agents must autonomously gather information. Second, we find high inefficiency, as models explore unsystematically compared to program-based proxies. Through belief probing, we diagnose that while perception is an initial bottleneck, global beliefs suffer from instability that causes spatial knowledge to degrade over time. Finally, using a false belief paradigm, we uncover Belief Inertia, where agents fail to update obsolete priors with new evidence. This issue is present in text-based agents but is particularly severe in vision-based models. Our findings suggest that current foundation models struggle to maintain coherent, revisable spatial beliefs during active exploration.

Policy search reinforcement learning allows robots to acquire skills by themselves. However, the learning procedure is inherently unsafe as the robot has no a-priori way to predict the consequences of the exploratory actions it takes. Therefore, exploration can lead to collisions with the potential to harm the robot and/or the environment. In this work we address the safety aspect by constraining the exploration to happen in safe-to-explore state spaces. These are formed by decomposing target skills (e.g., grasping) into higher ranked sub-tasks (e.g., collision avoidance, joint limit avoidance) and lower ranked movement tasks (e.g., reaching). Sub-tasks are defined as concurrent controllers (policies) in different operational spaces together with associated Jacobians representing their joint-space mapping. Safety is ensured by only learning policies corresponding to lower ranked sub-tasks in the redundant null space of higher ranked ones. As a side benefit, learning in sub-manifolds of the state-space also facilitates sample efficiency. Reaching skills performed in simulation and grasping skills performed on a real robot validate the usefulness of the proposed approach.

The success of autoregressive (AR) language models in text generation has inspired the computer vision community to adopt Large Language Models (LLMs) for image generation. However, considering the essential differences between text and image modalities, the design space of language models for image generation remains underexplored. We observe that image tokens exhibit greater randomness compared to text tokens, which presents challenges when training with token prediction. Nevertheless, AR models demonstrate their potential by effectively learning patterns even from a seemingly suboptimal optimization problem. Our analysis also reveals that while all models successfully grasp the importance of local information in image generation, smaller models struggle to capture the global context. In contrast, larger models showcase improved capabilities in this area, helping to explain the performance gains achieved when scaling up model size. We further elucidate the design space of language models for vision generation, including tokenizer choice, model choice, model scalability, vocabulary design, and sampling strategy through extensive comparative experiments. Our work is the first to analyze the optimization behavior of language models in vision generation, and we believe it can inspire more effective designs when applying LMs to other domains. Finally, our elucidated language model for image generation, termed as ELM, achieves state-of-the-art performance on the ImageNet 256*256 benchmark. The code is available at https://github.com/Pepperlll/LMforImageGeneration.git.

Vision Language Models (VLMs) demonstrate strong qualitative visual understanding, but struggle with metrically precise spatial reasoning required for embodied applications. The agentic paradigm promises that VLMs can use a wide variety of tools that could augment these capabilities, such as depth estimators, segmentation models, and pose estimators. Yet it remains an open challenge how to realize this vision without solely relying on handcrafted prompting strategies or enforcing fixed, predefined tool pipelines that limit VLMs' ability to discover optimal tool-use patterns. Reinforcement Learning could overcome this gap, but has so far been limited to reasoning with a single visual tool due to the large search space in multi-tool reasoning. We introduce Double Interactive Reinforcement Learning (DIRL), a two-phase training framework where VLMs learn to coordinate multiple tools through interactive exploration and feedback. In the teaching phase, we combine demonstrations from a single tool specialist trained via interactive RL with traces from a frontier model using all tools. In the exploration phase, the model further refines multi-tool coordination through continued RL. Our model, SpaceTools, with tool-augmented spatial reasoning ability, achieves state-of-the-art performance on spatial understanding benchmarks (RoboSpatial-Home, BLINK, BOP-ASK) and demonstrates reliable real-world manipulation using a 7-DOF robot as a tool. DIRL provides substantial improvements over the vanilla SFT (+12% on RoboSpatial) and RL (+16% on RoboSpatial) baselines. Project page: https://spacetools.github.io/.

Large Language Models (LLMs) are powerful reasoners in natural language, but their actions are typically confined to outputting vocabulary tokens. As a result, interactions with external environments -- such as symbolic operators or simulators -- must be expressed through text in predefined formats, parsed, and routed to external interfaces. This overloads the model's language with both reasoning and control duties, and requires a hand-crafted parser, external to the LLM. To address this, we decouple environment interactions from language by internalizing them in an Expanded Action space (ExpA), beyond the vocabulary. The model starts reasoning in the default language environment, but may trigger routing actions and switch to an external environment at any time. From there, the model can only invoke environment-specific actions, receive feedback from the environment, and potentially route back to language as a result. To promote effective exploration of the expanded action space and new environments, we introduce ExpA Reinforcement Learning (EARL) with counterfactual policy optimization. On tasks requiring multi-turn interactions and contingent planning, EARL outperforms strong baselines with vocabulary-constrained actions. It performs robustly across calculator-based multi-task learning and, in the partially observed sorting problem, achieves perfect Sort-4 accuracy while self-discovering an efficient algorithm competitive with classical designs.

Large Vision-Language Models (LVLMs) have made remarkable strides in multimodal tasks such as visual question answering, visual grounding, and complex reasoning. However, they remain limited by static training data, susceptibility to hallucinations, and inability to verify claims against up-to-date, external evidence, compromising their performance in dynamic real-world applications. Retrieval-Augmented Generation (RAG) offers a practical solution to mitigate these challenges by allowing the LVLMs to access large-scale knowledge databases via retrieval mechanisms, thereby grounding model outputs in factual, contextually relevant information. Here in this paper, we conduct the first systematic dissection of the multimodal RAG pipeline for LVLMs, explicitly investigating (1) the retrieval phase: on the modality configurations and retrieval strategies, (2) the re-ranking stage: on strategies to mitigate positional biases and improve the relevance of retrieved evidence, and (3) the generation phase: we further investigate how to best integrate retrieved candidates into the final generation process. Finally, we extend to explore a unified agentic framework that integrates re-ranking and generation through self-reflection, enabling LVLMs to select relevant evidence and suppress irrelevant context dynamically. Our full-stack exploration of RAG for LVLMs yields substantial insights, resulting in an average performance boost of 5% without any fine-tuning.

Sequential learning paradigms pose challenges for gradient-based deep learning due to difficulties incorporating new data and retaining prior knowledge. While Gaussian processes elegantly tackle these problems, they struggle with scalability and handling rich inputs, such as images. To address these issues, we introduce a technique that converts neural networks from weight space to function space, through a dual parameterization. Our parameterization offers: (i) a way to scale function-space methods to large data sets via sparsification, (ii) retention of prior knowledge when access to past data is limited, and (iii) a mechanism to incorporate new data without retraining. Our experiments demonstrate that we can retain knowledge in continual learning and incorporate new data efficiently. We further show its strengths in uncertainty quantification and guiding exploration in model-based RL. Further information and code is available on the project website.

Reinforcement Learning with Verifiable Rewards (RLVR) has emerged as a crucial paradigm for incentivizing reasoning capabilities in Large Language Models (LLMs). Due to vast state-action spaces and reward sparsity in reasoning tasks, existing methods often struggle with deficient exploration and poor sample efficiency. In the paper, we propose DIVER (Diversity-Incentivized Exploration for VersatilE Reasoning), an innovative framework that highlights the pivotal role of global sequence-level diversity to incentivize deep exploration for versatile reasoning. We first conduct a primary empirical study to reveal a strong positive correlation between global diversity and reasoning capacity. Building on this insight, we introduce global diversity incentives as an intrinsic reward to promote deep exploration in a semantically structured space. Incorporating the intrinsic reward, we develop a potential-based reward shaping mechanism to preserve optimal policy invariance and design simple heuristics to mitigate possible reward hacking. Experimental results show that DIVER outperforms competitive RLVR baselines with various exploration strategies on both in-domain and out-of-domain tasks, excelling in both Pass@1 and Pass@k evaluations. Our code is available at https://github.com/NJU-RL/DIVER.

Progress in many task domains emerges from repeated revisions to previous solution attempts. Training agents that can reliably self-improve over such sequences at inference-time is a natural target for reinforcement learning (RL), yet the naive approach assumes a fixed maximum iteration depth, which can be both costly and arbitrary. We present Exploratory Iteration (ExIt), a family of autocurriculum RL methods that directly exploits the recurrent structure of self-improvement tasks to train LLMs to perform multi-step self-improvement at inference-time while only training on the most informative single-step iterations. ExIt grows a task space by selectively sampling the most informative intermediate, partial histories encountered during an episode for continued iteration, treating these starting points as new self-iteration task instances to train a self-improvement policy. ExIt can further pair with explicit exploration mechanisms to sustain greater task diversity. Across several domains, encompassing competition math, multi-turn tool-use, and machine learning engineering, we demonstrate that ExIt strategies, starting from either a single or many task instances, can produce policies exhibiting strong inference-time self-improvement on held-out task instances, and the ability to iterate towards higher performance over a step budget extending beyond the average iteration depth encountered during training.

Exploration remains a critical challenge in online reinforcement learning, as an agent must effectively explore unknown environments to achieve high returns. Currently, the main exploration algorithms are primarily count-based methods and curiosity-based methods, with prediction-error methods being a prominent example. In this paper, we propose a novel method called Random Distribution Distillation (RDD), which samples the output of a target network from a normal distribution. RDD facilitates a more extensive exploration by explicitly treating the difference between the prediction network and the target network as an intrinsic reward. Furthermore, by introducing randomness into the output of the target network for a given state and modeling it as a sample from a normal distribution, intrinsic rewards are bounded by two key components: a pseudo-count term ensuring proper exploration decay and a discrepancy term accounting for predictor convergence. We demonstrate that RDD effectively unifies both count-based and prediction-error approaches. It retains the advantages of prediction-error methods in high-dimensional spaces, while also implementing an intrinsic reward decay mode akin to the pseudo-count method. In the experimental section, RDD is compared with more advanced methods in a series of environments. Both theoretical analysis and experimental results confirm the effectiveness of our approach in improving online exploration for reinforcement learning tasks.

The ability to accurately interpret complex visual information is a crucial topic of multimodal large language models (MLLMs). Recent work indicates that enhanced visual perception significantly reduces hallucinations and improves performance on resolution-sensitive tasks, such as optical character recognition and document analysis. A number of recent MLLMs achieve this goal using a mixture of vision encoders. Despite their success, there is a lack of systematic comparisons and detailed ablation studies addressing critical aspects, such as expert selection and the integration of multiple vision experts. This study provides an extensive exploration of the design space for MLLMs using a mixture of vision encoders and resolutions. Our findings reveal several underlying principles common to various existing strategies, leading to a streamlined yet effective design approach. We discover that simply concatenating visual tokens from a set of complementary vision encoders is as effective as more complex mixing architectures or strategies. We additionally introduce Pre-Alignment to bridge the gap between vision-focused encoders and language tokens, enhancing model coherence. The resulting family of MLLMs, Eagle, surpasses other leading open-source models on major MLLM benchmarks. Models and code: https://github.com/NVlabs/Eagle

Large Language Models (LLMs) have revolutionized natural language processing but remain vulnerable to jailbreak attacks, especially multi-turn jailbreaks that distribute malicious intent across benign exchanges and bypass alignment mechanisms. Existing approaches often explore the adversarial space poorly, rely on hand-crafted heuristics, or lack systematic query refinement. We present NEXUS (Network Exploration for eXploiting Unsafe Sequences), a modular framework for constructing, refining, and executing optimized multi-turn attacks. NEXUS comprises: (1) ThoughtNet, which hierarchically expands a harmful intent into a structured semantic network of topics, entities, and query chains; (2) a feedback-driven Simulator that iteratively refines and prunes these chains through attacker-victim-judge LLM collaboration using harmfulness and semantic-similarity benchmarks; and (3) a Network Traverser that adaptively navigates the refined query space for real-time attacks. This pipeline uncovers stealthy, high-success adversarial paths across LLMs. On several closed-source and open-source LLMs, NEXUS increases attack success rate by 2.1% to 19.4% over prior methods. Code: https://github.com/inspire-lab/NEXUS

Masked image modeling (MIM) methods typically operate in either raw pixel space (reconstructing masked patches) or latent feature space (aligning with a pre-trained teacher). We present MEDiC (Multi-objective Exploration of Distillation from CLIP), a framework that combines both spaces in a single pipeline through three complementary objectives: patch-level token distillation from a frozen CLIP encoder, global CLS alignment, and pixel reconstruction via a lightweight decoder. We conduct a systematic investigation of the design space surrounding this multi-objective framework. First, we show that all three objectives provide complementary information, with the full combination reaching 73.9% kNN accuracy on ImageNet-1K. Second, we introduce hierarchical clustering with relative position bias for evolved masking and find that, despite producing more semantically coherent masks than prior methods, evolved masking does not outperform simple block masking in the teacher-guided distillation setting, a finding we attribute to the teacher's inherent semantic awareness. Third, we reveal that optimal scalar loss weights are extremely fragile, with small perturbations causing drops of up to 17 percentage points in kNN accuracy. Our framework achieves 73.9% kNN and 85.1% fine-tuning accuracy with ViT-Base at 300 epochs.

Reinforcement Learning with Verifiable Rewards (RLVR) is increasingly viewed as a tree pruning mechanism. However, we identify a systemic pathology termed Recursive Space Contraction (RSC), an irreversible collapse driven by the combined dynamics of positive sharpening and negative squeezing, where the sampling probability of valid alternatives vanishes. While Kullback-Leibler (KL) regularization aims to mitigate this, it imposes a rigid Shape Matching constraint that forces the policy to mimic the reference model's full density, creating a gradient conflict with the sharpening required for correctness. We propose Anchored Policy Optimization (APO), shifting the paradigm from global Shape Matching to Support Coverage. By defining a Safe Manifold based on the reference model's high-confidence support, APO permits aggressive sharpening for efficiency while selectively invoking a restorative force during error correction to prevent collapse. We theoretically derive that APO serves as a gradient-aligned mechanism to maximize support coverage, enabling an Elastic Recovery that re-inflates valid branches. Empirical evaluations on mathematical benchmarks demonstrate that APO breaks the accuracy-diversity trade-off, significantly improving Pass@1 while restoring the Pass@K diversity typically lost by standard policy gradient methods.

This paper presents a new exploration into a category of diffusion models built upon state space architecture. We endeavor to train diffusion models for image data, wherein the traditional U-Net backbone is supplanted by a state space backbone, functioning on raw patches or latent space. Given its notable efficacy in accommodating long-range dependencies, Diffusion State Space Models (DiS) are distinguished by treating all inputs including time, condition, and noisy image patches as tokens. Our assessment of DiS encompasses both unconditional and class-conditional image generation scenarios, revealing that DiS exhibits comparable, if not superior, performance to CNN-based or Transformer-based U-Net architectures of commensurate size. Furthermore, we analyze the scalability of DiS, gauged by the forward pass complexity quantified in Gflops. DiS models with higher Gflops, achieved through augmentation of depth/width or augmentation of input tokens, consistently demonstrate lower FID. In addition to demonstrating commendable scalability characteristics, DiS-H/2 models in latent space achieve performance levels akin to prior diffusion models on class-conditional ImageNet benchmarks at the resolution of 256times256 and 512times512, while significantly reducing the computational burden. The code and models are available at: https://github.com/feizc/DiS.

Lung cancer is responsible for 21% of cancer deaths in the UK and five-year survival rates are heavily influenced by the stage the cancer was identified at. Recent studies have demonstrated the capability of AI methods for accurate and early diagnosis of lung cancer from routine scans. However, this evidence has not translated into clinical practice with one barrier being a lack of interpretable models. This study investigates the application Variational Autoencoders (VAEs), a type of generative AI model, to lung cancer lesions. Proposed models were trained on lesions extracted from 3D CT scans in the LIDC-IDRI public dataset. Latent vector representations of 2D slices produced by the VAEs were explored through clustering to justify their quality and used in an MLP classifier model for lung cancer diagnosis, the best model achieved state-of-the-art metrics of AUC 0.98 and 93.1% accuracy. Cluster analysis shows the VAE latent space separates the dataset of malignant and benign lesions based on meaningful feature components including tumour size, shape, patient and malignancy class. We also include a comparative analysis of the standard Gaussian VAE (GVAE) and the more recent Dirichlet VAE (DirVAE), which replaces the prior with a Dirichlet distribution to encourage a more explainable latent space with disentangled feature representation. Finally, we demonstrate the potential for latent space traversals corresponding to clinically meaningful feature changes.

Learning optimal policies in sparse rewards settings is difficult as the learning agent has little to no feedback on the quality of its actions. In these situations, a good strategy is to focus on exploration, hopefully leading to the discovery of a reward signal to improve on. A learning algorithm capable of dealing with this kind of settings has to be able to (1) explore possible agent behaviors and (2) exploit any possible discovered reward. Efficient exploration algorithms have been proposed that require to define a behavior space, that associates to an agent its resulting behavior in a space that is known to be worth exploring. The need to define this space is a limitation of these algorithms. In this work, we introduce STAX, an algorithm designed to learn a behavior space on-the-fly and to explore it while efficiently optimizing any reward discovered. It does so by separating the exploration and learning of the behavior space from the exploitation of the reward through an alternating two-steps process. In the first step, STAX builds a repertoire of diverse policies while learning a low-dimensional representation of the high-dimensional observations generated during the policies evaluation. In the exploitation step, emitters are used to optimize the performance of the discovered rewarding solutions. Experiments conducted on three different sparse reward environments show that STAX performs comparably to existing baselines while requiring much less prior information about the task as it autonomously builds the behavior space.

In many real-world scenarios, rewards extrinsic to the agent are extremely sparse, or absent altogether. In such cases, curiosity can serve as an intrinsic reward signal to enable the agent to explore its environment and learn skills that might be useful later in its life. We formulate curiosity as the error in an agent's ability to predict the consequence of its own actions in a visual feature space learned by a self-supervised inverse dynamics model. Our formulation scales to high-dimensional continuous state spaces like images, bypasses the difficulties of directly predicting pixels, and, critically, ignores the aspects of the environment that cannot affect the agent. The proposed approach is evaluated in two environments: VizDoom and Super Mario Bros. Three broad settings are investigated: 1) sparse extrinsic reward, where curiosity allows for far fewer interactions with the environment to reach the goal; 2) exploration with no extrinsic reward, where curiosity pushes the agent to explore more efficiently; and 3) generalization to unseen scenarios (e.g. new levels of the same game) where the knowledge gained from earlier experience helps the agent explore new places much faster than starting from scratch. Demo video and code available at https://pathak22.github.io/noreward-rl/

RL post-training with verifiable rewards (RLVR) has become a practical route to eliciting chain-of-thought reasoning in vision--language models (VLMs), but scaling it in the visual domain remains challenging due to costly or noisy supervision and reliance on external verifiers. Puzzle-based RLVR is a promising alternative, yet existing approaches often treat puzzle rewards as flat or sparse, which weakens group-relative learning signal. Existing curriculum strategies are overly restrictive: they rely mainly on reward statistics and do not account for exploration in the solution space, which can lead to collapsed rollout dynamics. Further, RL post-training can induce reasoning--answer inconsistency as training progresses. To address these shortcomings, we present PuzzleCraft, a supervision-free framework that scales vision-centric RLVR using a set of lightweight puzzle environments with built-in verification. PuzzleCraft instantiates three puzzles inspired by classic visual pretext tasks: PatchFit, Rotation, and Jigsaw. We introduce a curriculum that combines difficulty with an exploration signal derived from solution-space dispersion, and use it to downweight collapsed prompt groups. In addition, we introduce a new post-training metric, Reasoning-Answer Consistency (RAC), to measure the degree that the chain-of-though supports the answer, and show our exploration-aware curriculum improves RAC and downstream performance. Across a broad suite of vision-centric benchmarks, PuzzleCraft improves robustness and reasoning consistency, yielding consistent downstream gains on both Qwen2.5-VL and Qwen3-VL backbones. Overall, our results suggest that scalable puzzle-based RLVR benefits from curricula that account for both difficulty and solution-space collapse, together with explicit consistency-enhancing schemes.

Group Relative Policy Optimization (GRPO) methods for video generation like FlowGRPO remain far less reliable than their counterparts for language models and images. This gap arises because video generation has a complex solution space, and the ODE-to-SDE conversion used for exploration can inject excess noise, lowering rollout quality and making reward estimates less reliable, which destabilizes post-training alignment. To address this problem, we view the pre-trained model as defining a valid video data manifold and formulate the core problem as constraining exploration within the vicinity of this manifold, ensuring that rollout quality is preserved and reward estimates remain reliable. We propose SAGE-GRPO (Stable Alignment via Exploration), which applies constraints at both micro and macro levels. At the micro level, we derive a precise manifold-aware SDE with a logarithmic curvature correction and introduce a gradient norm equalizer to stabilize sampling and updates across timesteps. At the macro level, we use a dual trust region with a periodic moving anchor and stepwise constraints so that the trust region tracks checkpoints that are closer to the manifold and limits long-horizon drift. We evaluate SAGE-GRPO on HunyuanVideo1.5 using the original VideoAlign as the reward model and observe consistent gains over previous methods in VQ, MQ, TA, and visual metrics (CLIPScore, PickScore), demonstrating superior performance in both reward maximization and overall video quality. The code and visual gallery are available at https://dungeonmassster.github.io/SAGE-GRPO-Page/.

A creative idea is often born from transforming, combining, and modifying ideas from existing visual examples capturing various concepts. However, one cannot simply copy the concept as a whole, and inspiration is achieved by examining certain aspects of the concept. Hence, it is often necessary to separate a concept into different aspects to provide new perspectives. In this paper, we propose a method to decompose a visual concept, represented as a set of images, into different visual aspects encoded in a hierarchical tree structure. We utilize large vision-language models and their rich latent space for concept decomposition and generation. Each node in the tree represents a sub-concept using a learned vector embedding injected into the latent space of a pretrained text-to-image model. We use a set of regularizations to guide the optimization of the embedding vectors encoded in the nodes to follow the hierarchical structure of the tree. Our method allows to explore and discover new concepts derived from the original one. The tree provides the possibility of endless visual sampling at each node, allowing the user to explore the hidden sub-concepts of the object of interest. The learned aspects in each node can be combined within and across trees to create new visual ideas, and can be used in natural language sentences to apply such aspects to new designs.

While Large Language Model (LLM)-based agents have shown remarkable potential for solving complex tasks, existing systems remain heavily reliant on large-scale models, leaving the capabilities of edge-scale models largely underexplored. In this paper, we present the first systematic study on training agentic models at the 4B-parameter scale. We identify three primary bottlenecks hindering the performance of edge-scale models: catastrophic forgetting during Supervised Fine-Tuning (SFT), sensitivity to reward signal noise during Reinforcement Learning (RL), and reasoning degradation caused by redundant information in long-context scenarios. To address the issues, we propose AgentCPM-Explore, a compact 4B agent model with high knowledge density and strong exploration capability. We introduce a holistic training framework featuring parameter-space model fusion, reward signal denoising, and contextual information refinement. Through deep exploration, AgentCPM-Explore achieves state-of-the-art (SOTA) performance among 4B-class models, matches or surpasses 8B-class SOTA models on four benchmarks, and even outperforms larger-scale models such as Claude-4.5-Sonnet or DeepSeek-v3.2 in five benchmarks. Notably, AgentCPM-Explore achieves 97.09% accuracy on GAIA text-based tasks under pass@64. These results provide compelling evidence that the bottleneck for edge-scale models is not their inherent capability ceiling, but rather their inference stability. Based on our well-established training framework, AgentCPM-Explore effectively unlocks the significant, yet previously underestimated, potential of edge-scale models.

While Large Language Models (LLMs) demonstrate exceptional performance in surface-level text generation, their nature in handling complex multi-step reasoning tasks often remains one of ``statistical fitting'' rather than systematic logical deduction. Traditional Reinforcement Learning (RL) attempts to mitigate this by introducing a ``think-before-speak'' paradigm. However, applying RL directly in high-dimensional, discrete token spaces faces three inherent challenges: sample-inefficient rollouts, high gradient estimation variance, and the risk of catastrophic forgetting. To fundamentally address these structural bottlenecks, we propose DeepLatent Reasoning (DLR), a latent-space bidirectional contrastive reinforcement learning framework. This framework shifts the trial-and-error cost from expensive token-level full sequence generation to the continuous latent manifold. Specifically, we introduce a lightweight assistant model to efficiently sample K reasoning chain encodings within the latent space. These encodings are filtered via a dual reward mechanism based on correctness and formatting; only high-value latent trajectories are fed into a frozen main model for single-pass decoding. To maximize reasoning diversity while maintaining coherence, we design a contrastive learning objective to enable directed exploration within the latent space. Since the main model parameters remain frozen during optimization, this method mathematically eliminates catastrophic forgetting. Experiments demonstrate that under comparable GPU computational budgets, DLR achieves more stable training convergence, supports longer-horizon reasoning chains, and facilitates the sustainable accumulation of reasoning capabilities, providing a viable path toward reliable and scalable reinforcement learning for LLMs.

Traditional deep learning models rely on methods such as softmax cross-entropy and ArcFace loss for tasks like classification and face recognition. These methods mainly explore angular features in a hyperspherical space, often resulting in entangled inter-class features due to dense angular data across many classes. In this paper, a new field of feature exploration is proposed known as HyperSpaceX which enhances class discrimination by exploring both angular and radial dimensions in multi-hyperspherical spaces, facilitated by a novel DistArc loss. The proposed DistArc loss encompasses three feature arrangement components: two angular and one radial, enforcing intra-class binding and inter-class separation in multi-radial arrangement, improving feature discriminability. Evaluation of HyperSpaceX framework for the novel representation utilizes a proposed predictive measure that accounts for both angular and radial elements, providing a more comprehensive assessment of model accuracy beyond standard metrics. Experiments across seven object classification and six face recognition datasets demonstrate state-of-the-art (SoTA) results obtained from HyperSpaceX, achieving up to a 20% performance improvement on large-scale object datasets in lower dimensions and up to 6% gain in higher dimensions.

Exploration bonuses in reinforcement learning guide long-horizon exploration by defining custom intrinsic objectives. Several exploration objectives like count-based bonuses, pseudo-counts, and state-entropy maximization are non-stationary and hence are difficult to optimize for the agent. While this issue is generally known, it is usually omitted and solutions remain under-explored. The key contribution of our work lies in transforming the original non-stationary rewards into stationary rewards through an augmented state representation. For this purpose, we introduce the Stationary Objectives For Exploration (SOFE) framework. SOFE requires identifying sufficient statistics for different exploration bonuses and finding an efficient encoding of these statistics to use as input to a deep network. SOFE is based on proposing state augmentations that expand the state space but hold the promise of simplifying the optimization of the agent's objective. We show that SOFE improves the performance of several exploration objectives, including count-based bonuses, pseudo-counts, and state-entropy maximization. Moreover, SOFE outperforms prior methods that attempt to stabilize the optimization of intrinsic objectives. We demonstrate the efficacy of SOFE in hard-exploration problems, including sparse-reward tasks, pixel-based observations, 3D navigation, and procedurally generated environments.

The distribution of the weights of modern deep neural networks (DNNs) - crucial for uncertainty quantification and robustness - is an eminently complex object due to its extremely high dimensionality. This paper proposes one of the first large-scale explorations of the posterior distribution of deep Bayesian Neural Networks (BNNs), expanding its study to real-world vision tasks and architectures. Specifically, we investigate the optimal approach for approximating the posterior, analyze the connection between posterior quality and uncertainty quantification, delve into the impact of modes on the posterior, and explore methods for visualizing the posterior. Moreover, we uncover weight-space symmetries as a critical aspect for understanding the posterior. To this extent, we develop an in-depth assessment of the impact of both permutation and scaling symmetries that tend to obfuscate the Bayesian posterior. While the first type of transformation is known for duplicating modes, we explore the relationship between the latter and L2 regularization, challenging previous misconceptions. Finally, to help the community improve our understanding of the Bayesian posterior, we will shortly release the first large-scale checkpoint dataset, including thousands of real-world models and our codes.

This is an exploratory study that discovers the current image quantization (vector quantization) do not satisfy translation equivariance in the quantized space due to aliasing. Instead of focusing on anti-aliasing, we propose a simple yet effective way to achieve translation-equivariant image quantization by enforcing orthogonality among the codebook embeddings. To explore the advantages of translation-equivariant image quantization, we conduct three proof-of-concept experiments with a carefully controlled dataset: (1) text-to-image generation, where the quantized image indices are the target to predict, (2) image-to-text generation, where the quantized image indices are given as a condition, (3) using a smaller training set to analyze sample efficiency. From the strictly controlled experiments, we empirically verify that the translation-equivariant image quantizer improves not only sample efficiency but also the accuracy over VQGAN up to +11.9% in text-to-image generation and +3.9% in image-to-text generation.

In image-based robot manipulation tasks with large observation and action spaces, reinforcement learning struggles with low sample efficiency, slow training speed, and uncertain convergence. As an alternative, large pre-trained foundation models have shown promise in robotic manipulation, particularly in zero-shot and few-shot applications. However, using these models directly is unreliable due to limited reasoning capabilities and challenges in understanding physical and spatial contexts. This paper introduces ExploRLLM, a novel approach that leverages the inductive bias of foundation models (e.g. Large Language Models) to guide exploration in reinforcement learning. We also exploit these foundation models to reformulate the action and observation spaces to enhance the training efficiency in reinforcement learning. Our experiments demonstrate that guided exploration enables much quicker convergence than training without it. Additionally, we validate that ExploRLLM outperforms vanilla foundation model baselines and that the policy trained in simulation can be applied in real-world settings without additional training.

We advance the study of incentivized bandit exploration, in which arm choices are viewed as recommendations and are required to be Bayesian incentive compatible. Recent work has shown under certain independence assumptions that after collecting enough initial samples, the popular Thompson sampling algorithm becomes incentive compatible. We give an analog of this result for linear bandits, where the independence of the prior is replaced by a natural convexity condition. This opens up the possibility of efficient and regret-optimal incentivized exploration in high-dimensional action spaces. In the semibandit model, we also improve the sample complexity for the pre-Thompson sampling phase of initial data collection.

Large discrete action spaces (LDAS) remain a central challenge in reinforcement learning. Existing solution approaches can handle unstructured LDAS with up to a few million actions. However, many real-world applications in logistics, production, and transportation systems have combinatorial action spaces, whose size grows well beyond millions of actions, even on small instances. Fortunately, such action spaces exhibit structure, e.g., equally spaced discrete resource units. With this work, we focus on handling structured LDAS (SLDAS) with sizes that cannot be handled by current benchmarks: we propose Dynamic Neighborhood Construction (DNC), a novel exploitation paradigm for SLDAS. We present a scalable neighborhood exploration heuristic that utilizes this paradigm and efficiently explores the discrete neighborhood around the continuous proxy action in structured action spaces with up to 10^{73} actions. We demonstrate the performance of our method by benchmarking it against three state-of-the-art approaches designed for large discrete action spaces across two distinct environments. Our results show that DNC matches or outperforms state-of-the-art approaches while being computationally more efficient. Furthermore, our method scales to action spaces that so far remained computationally intractable for existing methodologies.

Understanding and reasoning about the physical world requires spatial intelligence: the ability to interpret geometry, perspective, and spatial relations beyond 2D perception. While recent vision large models (VLMs) excel at visual understanding, they remain fundamentally 2D perceivers and struggle with genuine 3D reasoning. We introduce Think3D, a framework that enables VLM agents to think with 3D space. By leveraging 3D reconstruction models that recover point clouds and camera poses from images or videos, Think3D allows the agent to actively manipulate space through camera-based operations and ego/global-view switching, transforming spatial reasoning into an interactive 3D chain-of-thought process. Without additional training, Think3D significantly improves the spatial reasoning performance of advanced models such as GPT-4.1 and Gemini 2.5 Pro, yielding average gains of +7.8% on BLINK Multi-view and MindCube, and +4.7% on VSI-Bench. We further show that smaller models, which struggle with spatial exploration, benefit significantly from a reinforcement learning policy that enables the model to select informative viewpoints and operations. With RL, the benefit from tool usage increases from +0.7% to +6.8%. Our findings demonstrate that training-free, tool-augmented spatial exploration is a viable path toward more flexible and human-like 3D reasoning in multimodal agents, establishing a new dimension of multimodal intelligence. Code and weights are released at https://github.com/zhangzaibin/spagent.

Large language models (LLMs) have demonstrated powerful decision-making and planning capabilities in solving complicated real-world problems. LLM-based autonomous agents can interact with diverse tools (e.g., functional APIs) and generate solution plans that execute a series of API function calls in a step-by-step manner. The multitude of candidate API function calls significantly expands the action space, amplifying the critical need for efficient action space navigation. However, existing methods either struggle with unidirectional exploration in expansive action spaces, trapped into a locally optimal solution, or suffer from exhaustively traversing all potential actions, causing inefficient navigation. To address these issues, we propose ToolChain*, an efficient tree search-based planning algorithm for LLM-based agents. It formulates the entire action space as a decision tree, where each node represents a possible API function call involved in a solution plan. By incorporating the A* search algorithm with task-specific cost function design, it efficiently prunes high-cost branches that may involve incorrect actions, identifying the most low-cost valid path as the solution. Extensive experiments on multiple tool-use and reasoning tasks demonstrate that ToolChain* efficiently balances exploration and exploitation within an expansive action space. It outperforms state-of-the-art baselines on planning and reasoning tasks by 3.1% and 3.5% on average while requiring 7.35x and 2.31x less time, respectively.

The dynamics of materials failure is one of the most critical phenomena in a range of scientific and engineering fields, from healthcare to structural materials to transportation. In this paper we propose a specially designed deep neural network, DyFraNet, which can predict dynamic fracture behaviors by identifying a complete history of fracture propagation - from cracking onset, as a crack grows through the material, modeled as a series of frames evolving over time and dependent on each other. Furthermore, this model can not only forecast future fracture processes but also backcast to elucidate the past fracture history. In this scenario, once provided with the outcome of a fracture event, the model will elucidate past events that led to this state and will predict the future evolution of the failure process. By comparing the predicted results with atomistic-level simulations and theory, we show that DyFraNet can capture dynamic fracture mechanics by accurately predicting how cracks develop over time, including measures such as the crack speed, as well as when cracks become unstable. We use GradCAM to interpret how DyFraNet perceives the relationship between geometric conditions and fracture dynamics and we find DyFraNet pays special attention to the areas around crack tips, which have a critical influence in the early stage of fracture propagation. In later stages, the model pays increased attention to the existing or newly formed damage distribution in the material. The proposed approach offers significant potential to accelerate the exploration of the dynamics in material design against fracture failures and can be beneficially adapted for all kinds of dynamical engineering problems.

Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials. Characterizing their spatial arrangements and characteristics is crucial for relating structures to properties for many materials families. The traditional method using case-by-case inspection becomes prohibitive for discovering trends and similarities in large datasets. Here, we operationalize chemical intuition to automate the geometric parsing, quantification, and classification of coordination octahedral networks. We find axis-resolved tilting trends in ABO_{3} perovskite polymorphs, which assist in detecting oxidation state changes. Moreover, we develop a scale-invariant encoding scheme to represent these networks, which, combined with human-assisted unsupervised machine learning, allows us to taxonomize the inorganic framework polytypes in hybrid iodoplumbates (A_xPb_yI_z). Consequently, we uncover a violation of Pauling's third rule and the design principles underpinning their topological diversity. Our results offer a glimpse into the vast design space of atomic octahedral networks and inform high-throughput, targeted screening of specific structure types.

In multi-goal Reinforcement Learning, an agent can share experience between related training tasks, resulting in better generalization for new tasks at test time. However, when the goal space has discontinuities and the reward is sparse, a majority of goals are difficult to reach. In this context, a curriculum over goals helps agents learn by adapting training tasks to their current capabilities. In this work we propose Stein Variational Goal Generation (SVGG), which samples goals of intermediate difficulty for the agent, by leveraging a learned predictive model of its goal reaching capabilities. The distribution of goals is modeled with particles that are attracted in areas of appropriate difficulty using Stein Variational Gradient Descent. We show that SVGG outperforms state-of-the-art multi-goal Reinforcement Learning methods in terms of success coverage in hard exploration problems, and demonstrate that it is endowed with a useful recovery property when the environment changes.