Daily Papers

Contemporary automated scientific discovery has focused on agents for generating scientific experiments, while systems that perform higher-level scientific activities such as theory building remain underexplored. In this work, we formulate the problem of synthesizing theories consisting of qualitative and quantitative laws from large corpora of scientific literature. We study theory generation at scale, using 13.7k source papers to synthesize 2.9k theories, examining how generation using literature-grounding versus parametric knowledge, and accuracy-focused versus novelty-focused generation objectives change theory properties. Our experiments show that, compared to using parametric LLM memory for generation, our literature-supported method creates theories that are significantly better at both matching existing evidence and at predicting future results from 4.6k subsequently-written papers

P. Kabamba developed generation theory as a tool for studying self-reproducing systems. We provide an alternative definition of a generation system and give a complete solution to the problem of finding optimal seeds for a finite self-replicating system. We also exhibit examples illustrating a connection between self-replication and fixed-point theory.

Do large language models (LLMs) have theory of mind? A plethora of papers and benchmarks have been introduced to evaluate if current models have been able to develop this key ability of social intelligence. However, all rely on limited datasets with simple patterns that can potentially lead to problematic blind spots in evaluation and an overestimation of model capabilities. We introduce ExploreToM, the first framework to allow large-scale generation of diverse and challenging theory of mind data for robust training and evaluation. Our approach leverages an A* search over a custom domain-specific language to produce complex story structures and novel, diverse, yet plausible scenarios to stress test the limits of LLMs. Our evaluation reveals that state-of-the-art LLMs, such as Llama-3.1-70B and GPT-4o, show accuracies as low as 0% and 9% on ExploreToM-generated data, highlighting the need for more robust theory of mind evaluation. As our generations are a conceptual superset of prior work, fine-tuning on our data yields a 27-point accuracy improvement on the classic ToMi benchmark (Le et al., 2019). ExploreToM also enables uncovering underlying skills and factors missing for models to show theory of mind, such as unreliable state tracking or data imbalances, which may contribute to models' poor performance on benchmarks.

Large language models have transformed natural language processing, yet supervised fine-tuning (SFT) remains computationally intensive. This paper formally proves that capabilities acquired through SFT can be approximated by a base transformer model using inference-time techniques, specifically in-context learning (ICL), without altering model parameters, under idealized assumptions including unbounded computational resources and access to the fine-tuning dataset. We extend these results to practical scenarios with finite context lengths and partial dataset access. For text generation tasks with fixed output length l, datasets of size Oleft( m V{varepsilon^2} log m{delta} right) or, with bounded context, Oleft( l log V{varepsilon^2} log 1{delta} right) suffice to approximate fine-tuned behavior across m contexts within error varepsilon, where V is the vocabulary size and delta is the failure probability. For linear classification, datasets of size Oleft( d{varepsilon} right) or, with fixed context, Oleft( 1{varepsilon^2} log 1{delta} right) are sufficient, where d is the input dimension. Grounded in the Turing completeness of transformers, these results provide a theoretical foundation for resource-efficient deployment of large language models, with practical techniques like retrieval-augmented generation bridging theory to real-world applications.

The generation of a long story consisting of several thousand words is a sub-task in the field of long text generation~(LTG). Previous research has addressed this challenge through outline-based generation, which employs a multi-stage method for generating outlines into stories. However, this approach suffers from two common issues: almost inevitable theme drift caused by the loss of memory of previous outlines, and tedious plots with incoherent logic that are less appealing to human readers. In this paper, we propose the multi-agent Story Generator structure to improve the multi-stage method, using large language models~(LLMs) as the core components of agents. To avoid theme drift, we introduce a memory storage model comprising two components: a long-term memory storage that identifies the most important memories, thereby preventing theme drift; and a short-term memory storage that retains the latest outlines from each generation round. To incorporate engaging elements into the story, we design a story theme obstacle framework based on literary narratology theory that introduces uncertain factors and evaluation criteria to generate outline. This framework calculates the similarity of the former storyline and enhances the appeal of the story by building a knowledge graph and integrating new node content. Additionally, we establish a multi-agent interaction stage to simulate writer-reader interaction through dialogue and revise the story text according to feedback, to ensure it remains consistent and logical. Evaluations against previous methods demonstrate that our approach can generate higher-quality long stories.

Code-switching, the phenomenon of alternating between two or more languages in a single conversation, presents unique challenges for Natural Language Processing (NLP). Most existing research focuses on either syntactic constraints or neural generation, with few efforts to integrate linguistic theory with large language models (LLMs) for generating natural code-switched text. In this paper, we introduce EZSwitch, a novel framework that combines Equivalence Constraint Theory (ECT) with LLMs to produce linguistically valid and fluent code-switched text. We evaluate our method using both human judgments and automatic metrics, demonstrating a significant improvement in the quality of generated code-switching sentences compared to baseline LLMs. To address the lack of suitable evaluation metrics, we conduct a comprehensive correlation study of various automatic metrics against human scores, revealing that current metrics often fail to capture the nuanced fluency of code-switched text. Additionally, we create CSPref, a human preference dataset based on human ratings and analyze model performance across ``hard`` and ``easy`` examples. Our findings indicate that incorporating linguistic constraints into LLMs leads to more robust and human-aligned generation, paving the way for scalable code-switching text generation across diverse language pairs.

Music foundation models possess impressive music generation capabilities. When people compose music, they may infuse their understanding of music into their work, by using notes and intervals to craft melodies, chords to build progressions, and tempo to create a rhythmic feel. To what extent is this true of music generation models? More specifically, are fundamental Western music theory concepts observable within the "inner workings" of these models? Recent work proposed leveraging latent audio representations from music generation models towards music information retrieval tasks (e.g. genre classification, emotion recognition), which suggests that high-level musical characteristics are encoded within these models. However, probing individual music theory concepts (e.g. tempo, pitch class, chord quality) remains under-explored. Thus, we introduce SynTheory, a synthetic MIDI and audio music theory dataset, consisting of tempos, time signatures, notes, intervals, scales, chords, and chord progressions concepts. We then propose a framework to probe for these music theory concepts in music foundation models (Jukebox and MusicGen) and assess how strongly they encode these concepts within their internal representations. Our findings suggest that music theory concepts are discernible within foundation models and that the degree to which they are detectable varies by model size and layer.

Humans talk in free-form while negotiating the expressed meanings or common ground. Despite the impressive conversational abilities of the large generative language models, they do not consider the individual differences in contextual understanding in a shared situated environment. In this work, we propose MindDial, a novel conversational framework that can generate situated free-form responses to negotiate common ground. We design an explicit mind module that can track three-level beliefs -- the speaker's belief, the speaker's prediction of the listener's belief, and the common belief based on the gap between the first two. Then the speaking act classification head will decide to continue to talk, end this turn, or take task-related action. We augment a common ground alignment dataset MutualFriend with belief dynamics annotation, of which the goal is to find a single mutual friend based on the free chat between two agents. Experiments show that our model with mental state modeling can resemble human responses when aligning common ground meanwhile mimic the natural human conversation flow. The ablation study further validates the third-level common belief can aggregate information of the first and second-order beliefs and align common ground more efficiently.

In the realm of mimicking human deliberation, large language models (LLMs) show promising performance, thereby amplifying the importance of this research area. Deliberation is influenced by both logic and personality. However, previous studies predominantly focused on the logic of LLMs, neglecting the exploration of personality aspects. In this work, we introduce Dynamic Personality Generation (DPG), a dynamic personality generation method based on Hypernetworks. Initially, we embed the Big Five personality theory into GPT-4 to form a personality assessment machine, enabling it to evaluate characters' personality traits from dialogues automatically. We propose a new metric to assess personality generation capability based on this evaluation method. Then, we use this personality assessment machine to evaluate dialogues in script data, resulting in a personality-dialogue dataset. Finally, we fine-tune DPG on the personality-dialogue dataset. Experiments prove that DPG's personality generation capability is stronger after fine-tuning on this dataset than traditional fine-tuning methods, surpassing prompt-based GPT-4.

Student Personas (SPs) are emerging as infrastructure for educational LLMs, yet prior work often relies on ad-hoc prompting or hand-crafted profiles with limited control over educational theory and population distributions. We formalize this as Theory-Aligned and Distribution-Controllable Persona Generation (TAD-PG) and introduce HACHIMI, a multi-agent Propose-Validate-Revise framework that generates theory-aligned, quota-controlled personas. HACHIMI factorizes each persona into a theory-anchored educational schema, enforces developmental and psychological constraints via a neuro-symbolic validator, and combines stratified sampling with semantic deduplication to reduce mode collapse. The resulting HACHIMI-1M corpus comprises 1 million personas for Grades 1-12. Intrinsic evaluation shows near-perfect schema validity, accurate quotas, and substantial diversity, while external evaluation instantiates personas as student agents answering CEPS and PISA 2022 surveys; across 16 cohorts, math and curiosity/growth constructs align strongly between humans and agents, whereas classroom-climate and well-being constructs are only moderately aligned, revealing a fidelity gradient. All personas are generated with Qwen2.5-72B, and HACHIMI provides a standardized synthetic student population for group-level benchmarking and social-science simulations. Resources available at https://github.com/ZeroLoss-Lab/HACHIMI

Retrieval-augmented generation integrates the capabilities of large language models with relevant information retrieved from an extensive corpus, yet encounters challenges when confronted with real-world noisy data. One recent solution is to train a filter module to find relevant content but only achieve suboptimal noise compression. In this paper, we propose to introduce the information bottleneck theory into retrieval-augmented generation. Our approach involves the filtration of noise by simultaneously maximizing the mutual information between compression and ground output, while minimizing the mutual information between compression and retrieved passage. In addition, we derive the formula of information bottleneck to facilitate its application in novel comprehensive evaluations, the selection of supervised fine-tuning data, and the construction of reinforcement learning rewards. Experimental results demonstrate that our approach achieves significant improvements across various question answering datasets, not only in terms of the correctness of answer generation but also in the conciseness with 2.5% compression rate.

Multi-layer image generation is a fundamental task that enables users to isolate, select, and edit specific image layers, thereby revolutionizing interactions with generative models. In this paper, we introduce the Anonymous Region Transformer (ART), which facilitates the direct generation of variable multi-layer transparent images based on a global text prompt and an anonymous region layout. Inspired by Schema theory suggests that knowledge is organized in frameworks (schemas) that enable people to interpret and learn from new information by linking it to prior knowledge.}, this anonymous region layout allows the generative model to autonomously determine which set of visual tokens should align with which text tokens, which is in contrast to the previously dominant semantic layout for the image generation task. In addition, the layer-wise region crop mechanism, which only selects the visual tokens belonging to each anonymous region, significantly reduces attention computation costs and enables the efficient generation of images with numerous distinct layers (e.g., 50+). When compared to the full attention approach, our method is over 12 times faster and exhibits fewer layer conflicts. Furthermore, we propose a high-quality multi-layer transparent image autoencoder that supports the direct encoding and decoding of the transparency of variable multi-layer images in a joint manner. By enabling precise control and scalable layer generation, ART establishes a new paradigm for interactive content creation.

Text anonymization is essential for responsibly developing and deploying AI in high-stakes domains such as healthcare, social services, and law. In this work, we propose a novel methodology for privacy-preserving synthetic text generation that leverages the principles of de-identification and the Hiding In Plain Sight (HIPS) theory. Our approach introduces entity-aware control codes to guide controllable generation using either in-context learning (ICL) or prefix tuning. The ICL variant ensures privacy levels consistent with the underlying de-identification system, while the prefix tuning variant incorporates a custom masking strategy and loss function to support scalable, high-quality generation. Experiments on legal and clinical datasets demonstrate that our method achieves a strong balance between privacy protection and utility, offering a practical and effective solution for synthetic text generation in sensitive domains.

While Large Language Models (LLMs) have demonstrated remarkable capabilities in scientific tasks, existing evaluation frameworks primarily assess their performance using rich contextual inputs, overlooking their ability to generate novel ideas from minimal information. We introduce LiveIdeaBench, a comprehensive benchmark that evaluates LLMs' scientific creativity and divergent thinking capabilities using single-keyword prompts. Drawing from Guilford's creativity theory, our framework employs a dynamic panel of state-of-the-art LLMs to assess generated ideas across four key dimensions: originality, feasibility, fluency, and flexibility. Through extensive experimentation with 20 leading models across 1,180 keywords spanning 18 scientific domains, we reveal that scientific creative ability shows distinct patterns from general intelligence metrics. Notably, our results demonstrate that models like QwQ-32B-preview achieve comparable creative performance to top-tier models like o1-preview, despite significant gaps in their general intelligence scores. These findings highlight the importance of specialized evaluation frameworks for scientific creativity and suggest that the development of creative capabilities in LLMs may follow different trajectories than traditional problem-solving abilities.

Reverse Chain-of-Thought Generation (RCG) synthesizes reasoning traces from query-answer pairs, but runs the risk of producing post-hoc rationalizations: when models can see the answer during generation, the answer serves as a cognitive anchor that shapes the entire explanation. We formalize this phenomenon through a three-level measurement hierarchy: lexical, entropic, and probabilistic anchoring, each captures surface artifacts, entropy dynamics, and latent answer dependence, respectively. We analyze semantic suppression, the intuitive mitigation strategy that instructs models to ignore the answer, to find out its counterproduction: while it reduces lexical overlap, it paradoxically increases entropic and probabilistic anchoring. Drawing on Ironic Process Theory from cognitive psychology, we attribute this failure to active monitoring of the forbidden answer, which inadvertently deepens dependence on it. To break this cycle, we propose Structural Skeleton-guided Reasoning (SSR), a two-phase approach that first generates an answer-invariant functional skeleton structure, then uses this skeleton to guide full trace generation. By redirecting the information flow to structural planning rather than answer monitoring, SSR consistently reduces anchoring across all three levels. We further introduce Distilled SSR (SSR-D), which fine-tunes models on teacher-generated SSR traces to ensure reliable structural adherence. Experiments across open-ended reasoning benchmarks demonstrate that SSR-D achieves up to 10% improvement over suppression baselines while preserving out-of-distribution (OOD) generalization.

AI holds promise for transforming scientific processes, including hypothesis generation. Prior work on hypothesis generation can be broadly categorized into theory-driven and data-driven approaches. While both have proven effective in generating novel and plausible hypotheses, it remains an open question whether they can complement each other. To address this, we develop the first method that combines literature-based insights with data to perform LLM-powered hypothesis generation. We apply our method on five different datasets and demonstrate that integrating literature and data outperforms other baselines (8.97\% over few-shot, 15.75\% over literature-based alone, and 3.37\% over data-driven alone). Additionally, we conduct the first human evaluation to assess the utility of LLM-generated hypotheses in assisting human decision-making on two challenging tasks: deception detection and AI generated content detection. Our results show that human accuracy improves significantly by 7.44\% and 14.19\% on these tasks, respectively. These findings suggest that integrating literature-based and data-driven approaches provides a comprehensive and nuanced framework for hypothesis generation and could open new avenues for scientific inquiry.

Engaging in the deliberate generation of abnormal outputs from Large Language Models (LLMs) by attacking them is a novel human activity. This paper presents a thorough exposition of how and why people perform such attacks, defining LLM red-teaming based on extensive and diverse evidence. Using a formal qualitative methodology, we interviewed dozens of practitioners from a broad range of backgrounds, all contributors to this novel work of attempting to cause LLMs to fail. We focused on the research questions of defining LLM red teaming, uncovering the motivations and goals for performing the activity, and characterizing the strategies people use when attacking LLMs. Based on the data, LLM red teaming is defined as a limit-seeking, non-malicious, manual activity, which depends highly on a team-effort and an alchemist mindset. It is highly intrinsically motivated by curiosity, fun, and to some degrees by concerns for various harms of deploying LLMs. We identify a taxonomy of 12 strategies and 35 different techniques of attacking LLMs. These findings are presented as a comprehensive grounded theory of how and why people attack large language models: LLM red teaming.

How do diffusion generative models convert pure noise into meaningful images? In a variety of pretrained diffusion models (including conditional latent space models like Stable Diffusion), we observe that the reverse diffusion process that underlies image generation has the following properties: (i) individual trajectories tend to be low-dimensional and resemble 2D `rotations'; (ii) high-variance scene features like layout tend to emerge earlier, while low-variance details tend to emerge later; and (iii) early perturbations tend to have a greater impact on image content than later perturbations. To understand these phenomena, we derive and study a closed-form solution to the probability flow ODE for a Gaussian distribution, which shows that the reverse diffusion state rotates towards a gradually-specified target on the image manifold. It also shows that generation involves first committing to an outline, and then to finer and finer details. We find that this solution accurately describes the initial phase of image generation for pretrained models, and can in principle be used to make image generation more efficient by skipping reverse diffusion steps. Finally, we use our solution to characterize the image manifold in Stable Diffusion. Our viewpoint reveals an unexpected similarity between generation by GANs and diffusion and provides a conceptual link between diffusion and image retrieval.

With the rapid development of foundation video generation technologies, long video generation models have exhibited promising research potential thanks to expanded content creation space. Recent studies reveal that the goal of long video generation tasks is not only to extend video duration but also to accurately express richer narrative content within longer videos. However, due to the lack of evaluation benchmarks specifically designed for long video generation models, the current assessment of these models primarily relies on benchmarks with simple narrative prompts (e.g., VBench). To the best of our knowledge, our proposed NarrLV is the first benchmark to comprehensively evaluate the Narrative expression capabilities of Long Video generation models. Inspired by film narrative theory, (i) we first introduce the basic narrative unit maintaining continuous visual presentation in videos as Temporal Narrative Atom (TNA), and use its count to quantitatively measure narrative richness. Guided by three key film narrative elements influencing TNA changes, we construct an automatic prompt generation pipeline capable of producing evaluation prompts with a flexibly expandable number of TNAs. (ii) Then, based on the three progressive levels of narrative content expression, we design an effective evaluation metric using the MLLM-based question generation and answering framework. (iii) Finally, we conduct extensive evaluations on existing long video generation models and the foundation generation models. Experimental results demonstrate that our metric aligns closely with human judgments. The derived evaluation outcomes reveal the detailed capability boundaries of current video generation models in narrative content expression.

A conversational music retrieval system can help users discover music that matches their preferences through dialogue. To achieve this, a conversational music retrieval system should seamlessly engage in multi-turn conversation by 1) understanding user queries and 2) responding with natural language and retrieved music. A straightforward solution would be a data-driven approach utilizing such conversation logs. However, few datasets are available for the research and are limited in terms of volume and quality. In this paper, we present a data generation framework for rich music discovery dialogue using a large language model (LLM) and user intents, system actions, and musical attributes. This is done by i) dialogue intent analysis using grounded theory, ii) generating attribute sequences via cascading database filtering, and iii) generating utterances using large language models. By applying this framework to the Million Song dataset, we create LP-MusicDialog, a Large Language Model based Pseudo Music Dialogue dataset, containing over 288k music conversations using more than 319k music items. Our evaluation shows that the synthetic dataset is competitive with an existing, small human dialogue dataset in terms of dialogue consistency, item relevance, and naturalness. Furthermore, using the dataset, we train a conversational music retrieval model and show promising results.

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

Discrete diffusion models have emerged as a powerful generative modeling framework for discrete data with successful applications spanning from text generation to image synthesis. However, their deployment faces challenges due to the high dimensionality of the state space, necessitating the development of efficient inference algorithms. Current inference approaches mainly fall into two categories: exact simulation and approximate methods such as tau-leaping. While exact methods suffer from unpredictable inference time and redundant function evaluations, tau-leaping is limited by its first-order accuracy. In this work, we advance the latter category by tailoring the first extension of high-order numerical inference schemes to discrete diffusion models, enabling larger step sizes while reducing error. We rigorously analyze the proposed schemes and establish the second-order accuracy of the theta-trapezoidal method in KL divergence. Empirical evaluations on GPT-2 level text and ImageNet-level image generation tasks demonstrate that our method achieves superior sample quality compared to existing approaches under equivalent computational constraints.

Empathetic response generation is a desirable aspect of conversational agents, crucial for facilitating engaging and emotionally intelligent multi-turn conversations between humans and machines. Leveraging large language models for this task has shown promising results, yet challenges persist in ensuring both the empathetic quality of the responses and retention of the generalization performance of the models. We propose a novel approach where we construct theory-driven preference datasets based on emotion grounding and use them to align LLMs with preference optimization algorithms to address these challenges. To evaluate empathetic response generation, we employ the EmpatheticDialogues dataset, assessing empathy with the diff-Epitome and BERTscore metrics and with multi-dimensional human evaluation. Additionally, we measure diversity and emotional valence using feature-based methods. We also evaluate the impact of training on the generalization performance using the MMLU benchmark and tasks from the Open LLM Leaderboard. The results show that LLMs can be aligned for empathetic response generation by preference optimization while retaining their general performance and that emotion grounding can guide preference dataset creation. We make all datasets, source code, and models publicly available. https://github.com/justtherightsize/empo

Many of the music generation systems based on neural networks are fully autonomous and do not offer control over the generation process. In this research, we present a controllable music generation system in terms of tonal tension. We incorporate two tonal tension measures based on the Spiral Array Tension theory into a variational autoencoder model. This allows us to control the direction of the tonal tension throughout the generated piece, as well as the overall level of tonal tension. Given a seed musical fragment, stemming from either the user input or from directly sampling from the latent space, the model can generate variations of this original seed fragment with altered tonal tension. This altered music still resembles the seed music rhythmically, but the pitch of the notes are changed to match the desired tonal tension as conditioned by the user.

As large language models (LLMs) continue to advance, there is increasing interest in their ability to infer human mental states and demonstrate a human-like Theory of Mind (ToM). Most existing ToM evaluations, however, are centered on text-based inputs, while scenarios relying solely on visual information receive far less attention. This leaves a gap, since real-world human-AI interaction typically requires multimodal understanding. In addition, many current methods regard the model as a black box and rarely probe how its internal attention behaves in multiple-choice question answering (QA). The impact of LLM hallucinations on such tasks is also underexplored from an interpretability perspective. To address these issues, we introduce VisionToM, a vision-oriented intervention framework designed to strengthen task-aware reasoning. The core idea is to compute intervention vectors that align visual representations with the correct semantic targets, thereby steering the model's attention through different layers of visual features. This guidance reduces the model's reliance on spurious linguistic priors, leading to more reliable multimodal language model (MLLM) outputs and better QA performance. Experiments on the EgoToM benchmark-an egocentric, real-world video dataset for ToM with three multiple-choice QA settings-demonstrate that our method substantially improves the ToM abilities of MLLMs. Furthermore, results on an additional open-ended generation task show that VisionToM enables MLLMs to produce free-form explanations that more accurately capture agents' mental states, pushing machine-human collaboration toward greater alignment.

Large language models (LLMs) have significant potential for generating educational questions and problems, enabling educators to create large-scale learning materials. However, LLMs are fundamentally limited by the ``Artificial Hivemind'' effect, where they generate similar responses within the same model and produce homogeneous outputs across different models. As a consequence, students may be exposed to overly similar and repetitive LLM-generated problems, which harms diversity of thought. Drawing inspiration from Wallas's theory of creativity and Guilford's framework of divergent-convergent thinking, we propose CreativeDC, a two-phase prompting method that explicitly scaffolds the LLM's reasoning into distinct phases. By decoupling creative exploration from constraint satisfaction, our method enables LLMs to explore a broader space of ideas before committing to a final problem. We evaluate CreativeDC for creative problem generation using a comprehensive set of metrics that capture diversity, novelty, and utility. The results show that CreativeDC achieves significantly higher diversity and novelty compared to baselines while maintaining high utility. Moreover, scaling analysis shows that CreativeDC generates a larger effective number of distinct problems as more are sampled, increasing at a faster rate than baseline methods.

During the finetuning stage of text generation tasks, standard cross-entropy loss treats all tokens equally. This can lead models to overemphasize high-frequency, low-information tokens, neglecting lower-frequency tokens crucial for specificity and informativeness in generated content. This paper introduces a novel loss function, Power-Law Decay Loss (PDL), specifically designed to optimize the finetuning process for text generation. The core motivation for PDL stems from observations in information theory and linguistics: the informativeness of a token is often inversely proportional to its frequency of occurrence. PDL re-weights the contribution of each token in the standard cross-entropy loss based on its frequency in the training corpus, following a power-law decay. Specifically, the weights for high-frequency tokens are reduced, while low-frequency, information-dense tokens are assigned higher weights. This mechanism guides the model during finetuning to focus more on learning and generating tokens that convey specific and unique information, thereby enhancing the quality, diversity, and informativeness of the generated text. We theoretically elaborate on the motivation and construction of PDL and discuss its potential applications and advantages across various text generation finetuning tasks, such as abstractive summarization, dialogue systems, and style transfer.

Existing LLM reasoning methods have shown impressive capabilities across various tasks, such as solving math and coding problems. However, applying these methods to scenarios without ground-truth answers or rule-based verification methods - such as tracking the mental states of an agent - remains challenging. Inspired by the sequential Monte Carlo algorithm, we introduce thought-tracing, an inference-time reasoning algorithm designed to trace the mental states of specific agents by generating hypotheses and weighting them based on observations without relying on ground-truth solutions to questions in datasets. Our algorithm is modeled after the Bayesian theory-of-mind framework, using LLMs to approximate probabilistic inference over agents' evolving mental states based on their perceptions and actions. We evaluate thought-tracing on diverse theory-of-mind benchmarks, demonstrating significant performance improvements compared to baseline LLMs. Our experiments also reveal interesting behaviors of the recent reasoning models - e.g., o3 and R1 - on theory-of-mind, highlighting the difference of social reasoning compared to other domains.

Strategies for the generation of periodic discrete structures with identical two-point correlation are developed. Starting from a pair of root structures, which are not related by translation, phase inversion or axis reflections, child structures of arbitrary resolution (i.e., pixel or voxel numbers) and number of phases (i.e., material phases/species) can be generated by means of trivial embedding based phase extension, application of kernels and/or phase coalescence, such that the generated structures inherit the two-point-correlation equivalence. Proofs of the inheritance property are provided by means of the Discrete Fourier Transform theory. A Python 3 implementation of the results is offered by the authors through the Github repository https://github.com/DataAnalyticsEngineering/EQ2PC in order to make the provided results reproducible and useful for all interested readers. Examples for the generation of structures are demonstrated, together with applications in the homogenization theory of periodic media.

In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute and high concentration regimes. We then explore the diffusion-osmotic flow of a solute-solvent fluid adjacent to a solid surface, driven by a chemical potential gradient parallel to the surface. We propose a novel non-equilibrium MD (NEMD) methodology to simulate diffusion-osmosis, by imposing an external force on every particle, which properly mimics the chemical potential gradient on the solute in spite of the periodic boundary conditions. This NEMD method is validated theoretically on the basis of linear-response theory by matching the mobility with their Green-Kubo expressions. Finally, we apply the framework to more realistic systems, namely a water-ethanol mixture in contact with a silica or a graphene surface.

Generative multimodal content is increasingly prevalent in much of the content creation arena, as it has the potential to allow artists and media personnel to create pre-production mockups by quickly bringing their ideas to life. The generation of audio from text prompts is an important aspect of such processes in the music and film industry. Many of the recent diffusion-based text-to-audio models focus on training increasingly sophisticated diffusion models on a large set of datasets of prompt-audio pairs. These models do not explicitly focus on the presence of concepts or events and their temporal ordering in the output audio with respect to the input prompt. Our hypothesis is focusing on how these aspects of audio generation could improve audio generation performance in the presence of limited data. As such, in this work, using an existing text-to-audio model Tango, we synthetically create a preference dataset where each prompt has a winner audio output and some loser audio outputs for the diffusion model to learn from. The loser outputs, in theory, have some concepts from the prompt missing or in an incorrect order. We fine-tune the publicly available Tango text-to-audio model using diffusion-DPO (direct preference optimization) loss on our preference dataset and show that it leads to improved audio output over Tango and AudioLDM2, in terms of both automatic- and manual-evaluation metrics.

Stylistic personalization - making LLMs write in a specific individual's style, rather than merely adapting to task preferences - lacks evaluation grounded in authorship science. We show that grounding evaluation in authorship verification theory transforms what benchmarks can measure. Drawing on three measurement traditions - LUAR, a trained authorship verification model; an LLM-as-judge with decoupled trait matching; and classical function-word stylometrics - we evaluate four inference-time personalization methods across 50 authors and 1,000 generations. The theory-grounded metric, LUAR, provides what ad hoc alternatives cannot: calibrated baselines, with a human ceiling of 0.756 and a cross-author floor of 0.626, that give scores absolute meaning. All methods score below this floor, from 0.484 to 0.508, exposing an authorship gap invisible to uncalibrated metrics. The three metrics produce near-zero pairwise correlations, with absolute r less than 0.07, confirming that without theoretical grounding, metric choice determines conclusions: an LLM judge declares a clear winner while LUAR finds no meaningful differentiation. These findings demonstrate the theory-benchmark cycle in action: authorship theory exposes evaluation failures that ad hoc benchmarks miss.

With recent advancements in text-to-audio and text-to-music based on latent diffusion models, the quality of generated content has been reaching new heights. The controllability of musical aspects, however, has not been explicitly explored in text-to-music systems yet. In this paper, we present Mustango, a music-domain-knowledge-inspired text-to-music system based on diffusion, that expands the Tango text-to-audio model. Mustango aims to control the generated music, not only with general text captions, but from more rich captions that could include specific instructions related to chords, beats, tempo, and key. As part of Mustango, we propose MuNet, a Music-Domain-Knowledge-Informed UNet sub-module to integrate these music-specific features, which we predict from the text prompt, as well as the general text embedding, into the diffusion denoising process. To overcome the limited availability of open datasets of music with text captions, we propose a novel data augmentation method that includes altering the harmonic, rhythmic, and dynamic aspects of music audio and using state-of-the-art Music Information Retrieval methods to extract the music features which will then be appended to the existing descriptions in text format. We release the resulting MusicBench dataset which contains over 52K instances and includes music-theory-based descriptions in the caption text. Through extensive experiments, we show that the quality of the music generated by Mustango is state-of-the-art, and the controllability through music-specific text prompts greatly outperforms other models in terms of desired chords, beat, key, and tempo, on multiple datasets.

New developments are enabling AI systems to perceive, recognize, and respond with social cues based on inferences made from humans' explicit or implicit behavioral and verbal cues. These AI systems, equipped with an equivalent of human's Theory of Mind (ToM) capability, are currently serving as matchmakers on dating platforms, assisting student learning as teaching assistants, and enhancing productivity as work partners. They mark a new era in human-AI interaction (HAI) that diverges from traditional human-computer interaction (HCI), where computers are commonly seen as tools instead of social actors. Designing and understanding the human perceptions and experiences in this emerging HAI era becomes an urgent and critical issue for AI systems to fulfill human needs and mitigate risks across social contexts. In this paper, we posit the Mutual Theory of Mind (MToM) framework, inspired by our capability of ToM in human-human communications, to guide this new generation of HAI research by highlighting the iterative and mutual shaping nature of human-AI communication. We discuss the motivation of the MToM framework and its three key components that iteratively shape the human-AI communication in three stages. We then describe two empirical studies inspired by the MToM framework to demonstrate the power of MToM in guiding the design and understanding of human-AI communication. Finally, we discuss future research opportunities in human-AI interaction through the lens of MToM.

Computer-Aided Design (CAD) models are widely used across industrial design, simulation, and manufacturing processes. Text-to-CAD systems aim to generate editable, general-purpose CAD models from textual descriptions, significantly reducing the complexity and entry barrier associated with traditional CAD workflows. However, rendering CAD models can be slow, and deploying VLMs to review CAD models can be expensive and may introduce reward hacking that degrades the systems. To address these challenges, we propose CAD-Judge, a novel, verifiable reward system for efficient and effective CAD preference grading and grammatical validation. We adopt the Compiler-as-a-Judge Module (CJM) as a fast, direct reward signal, optimizing model alignment by maximizing generative utility through prospect theory. To further improve the robustness of Text-to-CAD in the testing phase, we introduce a simple yet effective agentic CAD generation approach and adopt the Compiler-as-a-Review Module (CRM), which efficiently verifies the generated CAD models, enabling the system to refine them accordingly. Extensive experiments on challenging CAD datasets demonstrate that our method achieves state-of-the-art performance while maintaining superior efficiency.

Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However, diffusion models still lead in property-guided generation. In this work, we introduce PropMolFlow, a novel approach for property-guided molecule generation based on geometry-complete SE(3)-equivariant flow matching. Integrating five different property embedding methods with a Gaussian expansion of scalar properties, PropMolFlow outperforms previous SOTA diffusion models in conditional molecule generation across various properties while preserving the stability and validity of the generated molecules, consistent with its unconditional counterpart. Additionally, it enables faster inference with significantly fewer time steps compared to baseline models. We highlight the importance of validating the properties of generated molecules through DFT calculations performed at the same level of theory as the training data. Specifically, our analysis identifies properties that require DFT validation and others where a pretrained SE(3) geometric vector perceptron regressors provide sufficiently accurate predictions on generated molecules. Furthermore, we introduce a new property metric designed to assess the model's ability to propose molecules with underrepresented property values, assessing its capacity for out-of-distribution generalization. Our findings reveal shortcomings in existing structural metrics, which mistakenly validate open-shell molecules or molecules with invalid valence-charge configurations, underscoring the need for improved evaluation frameworks. Overall, this work paves the way for developing targeted property-guided generation methods, enhancing the design of molecular generative models for diverse applications.

We introduce a theoretical framework for differentiable surface evolution that allows discrete topology changes through the use of topological derivatives for variational optimization of image functionals. While prior methods for inverse rendering of geometry rely on silhouette gradients for topology changes, such signals are sparse. In contrast, our theory derives topological derivatives that relate the introduction of vanishing holes and phases to changes in image intensity. As a result, we enable differentiable shape perturbations in the form of hole or phase nucleation. We validate the proposed theory with optimization of closed curves in 2D and surfaces in 3D to lend insights into limitations of current methods and enable improved applications such as image vectorization, vector-graphics generation from text prompts, single-image reconstruction of shape ambigrams and multi-view 3D reconstruction.

Recent studies have explored autoregressive models for image generation, with promising results, and have combined diffusion models with autoregressive frameworks to optimize image generation via diffusion losses. In this study, we present a theoretical analysis of diffusion and autoregressive models with diffusion loss, highlighting the latter's advantages. We present a theoretical comparison of conditional diffusion and autoregressive diffusion with diffusion loss, demonstrating that patch denoising optimization in autoregressive models effectively mitigates condition errors and leads to a stable condition distribution. Our analysis also reveals that autoregressive condition generation refines the condition, causing the condition error influence to decay exponentially. In addition, we introduce a novel condition refinement approach based on Optimal Transport (OT) theory to address ``condition inconsistency''. We theoretically demonstrate that formulating condition refinement as a Wasserstein Gradient Flow ensures convergence toward the ideal condition distribution, effectively mitigating condition inconsistency. Experiments demonstrate the superiority of our method over diffusion and autoregressive models with diffusion loss methods.

Composition is a cornerstone of visual aesthetics, influencing the appeal of an image. While its principles operate independently of specific content, in practice, composition is often coupled with semantics. As a result, existing methods often enhance composition either through implicit learning or by semantics-based layout control, rather than explicitly modeling composition itself. To address this gap, we introduce Composer, a framework rooted in aesthetic theory, designed to model composition in a semantic-agnostic manner. First, it supports composition transfer by extracting key composition-aware representations from a reference image and leveraging a tailored conditional guidance module to control composition based on pre-trained diffusion models. Second, when users specify only text themes without a composition reference, Composer supports theme-driven composition retrieval by leveraging the in-context learning capabilities of Large Vision-Language Models (LVLMs), achieving explicit composition planning. To enhance composition in a reference-free mode, we conduct text-to-composition fine-tuning on the trained control module to enable implicit composition planning. Furthermore, we curated a high-quality dataset comprising 2 million image-text pairs using state-of-the-art generative models to support model training. Experimental results demonstrate that Composer significantly enhances aesthetic quality in text-to-image tasks and facilitates personalized composition control and transfer, offering users precision and flexibility in the creative process.

Retrieval-Augmented Generation (RAG) has become a pivotal paradigm for Large Language Models (LLMs), yet current approaches struggle with visually rich documents by treating text and images as isolated retrieval targets. Existing methods relying solely on cosine similarity often fail to capture the semantic reinforcement provided by cross-modal alignment and layout-induced coherence. To address these limitations, we propose BayesRAG, a novel multimodal retrieval framework grounded in Bayesian inference and Dempster-Shafer evidence theory. Unlike traditional approaches that rank candidates strictly by similarity, BayesRAG models the intrinsic consistency of retrieved candidates across modalities as probabilistic evidence to refine retrieval confidence. Specifically, our method computes the posterior association probability for combinations of multimodal retrieval results, prioritizing text-image pairs that mutually corroborate each other in terms of both semantics and layout. Extensive experiments demonstrate that BayesRAG significantly outperforms state-of-the-art (SOTA) methods on challenging multimodal benchmarks. This study establishes a new paradigm for multimodal retrieval fusion that effectively resolves the isolation of heterogeneous modalities through an evidence fusion mechanism and enhances the robustness of retrieval outcomes. Our code is available at https://github.com/TioeAre/BayesRAG.

Diffusion models have emerged as a powerful paradigm for modern generative modeling, demonstrating strong potential for large language models (LLMs). Unlike conventional autoregressive (AR) models that generate tokens sequentially, diffusion models enable parallel token sampling, leading to faster generation and eliminating left-to-right generation constraints. Despite their empirical success, the theoretical understanding of diffusion model approaches remains underdeveloped. In this work, we develop convergence guarantees for diffusion language models from an information-theoretic perspective. Our analysis demonstrates that the sampling error, measured by the Kullback-Leibler (KL) divergence, decays inversely with the number of iterations T and scales linearly with the mutual information between tokens in the target text sequence. In particular, we establish matching upper and lower bounds, up to some constant factor, to demonstrate the tightness of our convergence analysis. These results offer novel theoretical insights into the practical effectiveness of diffusion language models.

Large language models (LLMs) have achieved impressive success, but their high memory requirements present challenges for long-context token generation. In this paper we study the streaming complexity of attention approximation, a key computational primitive underlying token generation. Our main contribution is BalanceKV, a streaming algorithm for epsilon-approximating attention computations based on geometric process for selecting a balanced collection of Key and Value tokens as per Banaszczyk's vector balancing theory. We complement our algorithm with space lower bounds for streaming attention computation. Besides strong theoretical guarantees, BalanceKV exhibits empirically validated performance improvements over existing methods, both for attention approximation and end-to-end performance on various long context benchmarks.

Language models often exhibit undesirable behavior, e.g., generating toxic or gender-biased text. In the case of neural language models, an encoding of the undesirable behavior is often present in the model's representations. Thus, one natural (and common) approach to prevent the model from exhibiting undesirable behavior is to steer the model's representations in a manner that reduces the probability of it generating undesirable text. This paper investigates the formal and empirical properties of steering functions, i.e., transformation of the neural language model's representations that alter its behavior. First, we derive two optimal, in the least-squares sense, affine steering functions under different constraints. Our theory provides justification for existing approaches and offers a novel, improved steering approach. Second, we offer a series of experiments that demonstrate the empirical effectiveness of the methods in mitigating bias and reducing toxic generation.

As an effective method to boost the performance of Large Language Models (LLMs) on the question answering (QA) task, Retrieval-Augmented Generation (RAG), which queries highly relevant information from external complex documents, has attracted tremendous attention from both industry and academia. Existing RAG approaches often focus on general documents, and they overlook the fact that many real-world documents (such as books, booklets, handbooks, etc.) have a hierarchical structure, which organizes their content from different granularity levels, leading to poor performance for the QA task. To address these limitations, we introduce BookRAG, a novel RAG approach targeted for documents with a hierarchical structure, which exploits logical hierarchies and traces entity relations to query the highly relevant information. Specifically, we build a novel index structure, called BookIndex, by extracting a hierarchical tree from the document, which serves as the role of its table of contents, using a graph to capture the intricate relationships between entities, and mapping entities to tree nodes. Leveraging the BookIndex, we then propose an agent-based query method inspired by the Information Foraging Theory, which dynamically classifies queries and employs a tailored retrieval workflow. Extensive experiments on three widely adopted benchmarks demonstrate that BookRAG achieves state-of-the-art performance, significantly outperforming baselines in both retrieval recall and QA accuracy while maintaining competitive efficiency.

Can continuous diffusion models bring the same performance breakthrough on natural language they did for image generation? To circumvent the discrete nature of text data, we can simply project tokens in a continuous space of embeddings, as is standard in language modeling. We propose Self-conditioned Embedding Diffusion, a continuous diffusion mechanism that operates on token embeddings and allows to learn flexible and scalable diffusion models for both conditional and unconditional text generation. Through qualitative and quantitative evaluation, we show that our text diffusion models generate samples comparable with those produced by standard autoregressive language models - while being in theory more efficient on accelerator hardware at inference time. Our work paves the way for scaling up diffusion models for text, similarly to autoregressive models, and for improving performance with recent refinements to continuous diffusion.

Existing Theory of Mind (ToM) benchmarks diverge from real-world scenarios in three aspects: 1) they assess a limited range of mental states such as beliefs, 2) false beliefs are not comprehensively explored, and 3) the diverse personality traits of characters are overlooked. To address these challenges, we introduce ToMATO, a new ToM benchmark formulated as multiple-choice QA over conversations. ToMATO is generated via LLM-LLM conversations featuring information asymmetry. By employing a prompting method that requires role-playing LLMs to verbalize their thoughts before each utterance, we capture both first- and second-order mental states across five categories: belief, intention, desire, emotion, and knowledge. These verbalized thoughts serve as answers to questions designed to assess the mental states of characters within conversations. Furthermore, the information asymmetry introduced by hiding thoughts from others induces the generation of false beliefs about various mental states. Assigning distinct personality traits to LLMs further diversifies both utterances and thoughts. ToMATO consists of 5.4k questions, 753 conversations, and 15 personality trait patterns. Our analysis shows that this dataset construction approach frequently generates false beliefs due to the information asymmetry between role-playing LLMs, and effectively reflects diverse personalities. We evaluate nine LLMs on ToMATO and find that even GPT-4o mini lags behind human performance, especially in understanding false beliefs, and lacks robustness to various personality traits.

Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible high-dimensional data modeling, and act as a sampler for generating new samples under active guidance towards task-desired properties. Despite the significant empirical success, theory of diffusion models is very limited, potentially slowing down principled methodological innovations for further harnessing and improving diffusion models. In this paper, we review emerging applications of diffusion models, understanding their sample generation under various controls. Next, we overview the existing theories of diffusion models, covering their statistical properties and sampling capabilities. We adopt a progressive routine, beginning with unconditional diffusion models and connecting to conditional counterparts. Further, we review a new avenue in high-dimensional structured optimization through conditional diffusion models, where searching for solutions is reformulated as a conditional sampling problem and solved by diffusion models. Lastly, we discuss future directions about diffusion models. The purpose of this paper is to provide a well-rounded theoretical exposure for stimulating forward-looking theories and methods of diffusion models.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Role-playing models (RPMs) are widely used in real-world applications but underperform when deployed in the wild. This degradation can be attributed to distribution shifts, including user, character, and dialogue compositional shifts. Existing methods like LLM-as-a-judge fall short in providing a fine-grained diagnosis of how these shifts affect RPM generalization, and thus there lack formal frameworks to characterize RPM generalization behaviors. To bridge these gaps, we introduce an information-theoretic metric, named reasoning-based effective mutual information difference (R-EMID), to measure RPM performance degradation in an interpretable way. We also derive an upper bound on R-EMID to predict the worst-case generalization performance of RPMs and theoretically reveal how various shifts contribute to the RPM performance degradation. Moreover, we propose a co-evolving reinforcement learning framework to adaptively model the connection among user, character, and dialogue context and thus enhance the estimation of dialogue response generation probability, which is critical for calculating R-EMID. Finally, we evaluate the generalization performance of various RPMs using R-EMID, finding that user shift poses the highest risk among all shifts and reinforcement learning is the most effective approach for enhancing RPM generalization.

Mixture-of-Experts (MoE) has been demonstrated as an efficient method to scale up models. By dynamically and sparsely selecting activated experts, MoE can effectively reduce computational costs. Despite the success, we observe that many tokens in the MoE models have uncertain routing results. These tokens have nearly equal scores for choosing each expert, and we demonstrate that this uncertainty can lead to incorrect selections. Inspired by the Global Workspace Theory (GWT), we propose a new fine-tuning method, GW-MoE, to address this issue. The core idea is to broadcast the uncertain tokens across experts during fine-tuning. Therefore, these tokens can acquire the necessary knowledge from any expert during inference and become less sensitive to the choice. GW-MoE does not introduce additional inference overhead. We validate that GW can mitigate the uncertain problem and consistently improve in different tasks (text classification, question answering, summarization, code generation, and mathematical problem solving) and model sizes (650M and 8B parameters).

Despite the growing application of Large Language Models (LLMs) to theoretical physics, there is little academic exploration into how domain-specific physics reasoning ability develops while training these models. To investigate this, we perform the first academic fine-tuning study of small (7B-parameter) reasoning models dedicated specifically to theoretical physics. Because open-source verifiable training data required to train such capabilities is scarce, we developed a robust data generation pipeline that can both create synthetic problems and make existing human-authored problems suitable for model training. Selecting Quantum Field Theory (QFT) as our primary domain, we generated over 2,500 synthetic problems alongside a curated collection of human-adapted problems sourced from arXiv and standard pedagogical resources. We conduct both Reinforcement Learning (RL) and Supervised Fine-Tuning (SFT) experiments, benchmarking performance gains as well as generalization to other physics domains. We perform an extensive analysis of model chains-of-though before and after fine-tuning, to understand how reasoning errors evolve during RL and SFT. Finally, we publicly release our data pipeline, verifiable QFT training data, and sim200M tokens of QFT reasoning traces.

Like humans, Large Language Models (LLMs) struggle to generate high-quality long-form text that adheres to strict requirements in a single pass. This challenge is unsurprising, as successful human writing, according to the Cognitive Writing Theory, is a complex cognitive process involving iterative planning, translating, reviewing, and monitoring. Motivated by these cognitive principles, we aim to equip LLMs with human-like cognitive writing capabilities through CogWriter, a novel training-free framework that transforms LLM constrained long-form text generation into a systematic cognitive writing paradigm. Our framework consists of two key modules: (1) a Planning Agent that performs hierarchical planning to decompose the task, and (2) multiple Generation Agents that execute these plans in parallel. The system maintains quality via continuous monitoring and reviewing mechanisms, which evaluate outputs against specified requirements and trigger necessary revisions. CogWriter demonstrates exceptional performance on LongGenBench, a benchmark for complex constrained long-form text generation. Even when using Qwen-2.5-14B as its backbone, CogWriter surpasses GPT-4o by 22% in complex instruction completion accuracy while reliably generating texts exceeding 10,000 words. We hope this cognitive science-inspired approach provides a paradigm for LLM writing advancements: https://github.com/KaiyangWan/CogWriter{CogWriter}.

The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast range of compositional possibilities renders traditional experimental and quantum-based methods impractical for large-scale studies. This work presents a generative AI framework that uses the Crystal Diffusion Variational Autoencoder (CDVAE) and a fine-tuned Large Language Model (LLM) to expedite the discovery of stable open-tunneled oxide materials for multivalent-ion batteries. By combining machine learning with data mining techniques, five promising transition metal oxide (TMO) structures are generated. These structures, known for forming open-tunnel oxide frameworks, are structurally validated through Density Functional Theory (DFT). The results show that the generated structures have lower formation energies compared to similar compositions in the Materials Project (MP) database, indicating improved thermodynamic stability. Additionally, the graph-based M3GNet model is employed to relax further generated structures, providing a more computationally efficient alternative to DFT. Machine learning-based predictions of formation energy, band gap, and energy above the hull refine the selection process, leading to the identification of materials with significant potential for real-world battery applications. This research demonstrates the power of generative AI in rapidly exploring the vast chemical space of TMOs, offering a new approach to discovering stable open-tunnel oxides for multivalent-ion batteries. The results highlight the potential of this approach to contribute to more sustainable energy storage technologies, addressing the growing concerns surrounding the scarcity of lithium.

In this paper, we introduce knowledge image generation as a new task, alongside the Massive Multi-Discipline Multi-Tier Knowledge-Image Generation Benchmark (MMMG) to probe the reasoning capability of image generation models. Knowledge images have been central to human civilization and to the mechanisms of human learning -- a fact underscored by dual-coding theory and the picture-superiority effect. Generating such images is challenging, demanding multimodal reasoning that fuses world knowledge with pixel-level grounding into clear explanatory visuals. To enable comprehensive evaluation, MMMG offers 4,456 expert-validated (knowledge) image-prompt pairs spanning 10 disciplines, 6 educational levels, and diverse knowledge formats such as charts, diagrams, and mind maps. To eliminate confounding complexity during evaluation, we adopt a unified Knowledge Graph (KG) representation. Each KG explicitly delineates a target image's core entities and their dependencies. We further introduce MMMG-Score to evaluate generated knowledge images. This metric combines factual fidelity, measured by graph-edit distance between KGs, with visual clarity assessment. Comprehensive evaluations of 16 state-of-the-art text-to-image generation models expose serious reasoning deficits -- low entity fidelity, weak relations, and clutter -- with GPT-4o achieving an MMMG-Score of only 50.20, underscoring the benchmark's difficulty. To spur further progress, we release FLUX-Reason (MMMG-Score of 34.45), an effective and open baseline that combines a reasoning LLM with diffusion models and is trained on 16,000 curated knowledge image-prompt pairs.

Modern Large Language Models (LLMs) operate fundamentally as Bounded-Input Bounded-Output (BIBO) systems. They remain in a passive state until explicitly prompted, computing localized responses without intrinsic temporal continuity. While effective for isolated tasks, this reactive paradigm presents a critical bottleneck for engineering autonomous artificial intelligence. Current multi-agent frameworks attempt to distribute cognitive load but frequently rely on static memory pools and passive message passing, which inevitably leads to cognitive stagnation and homogeneous deadlocks during extended execution. To address this structural limitation, we propose Global Workspace Agents (GWA), a cognitive architecture inspired by Global Workspace Theory. GWA transitions multi-agent coordination from a passive data structure to an active, event-driven discrete dynamical system. By coupling a central broadcast hub with a heterogeneous swarm of functionally constrained agents, the system maintains a continuous cognitive cycle. Furthermore, we introduce an entropy-based intrinsic drive mechanism that mathematically quantifies semantic diversity, dynamically regulating generation temperature to autonomously break reasoning deadlocks. Coupled with a dual-layer memory bifurcation strategy to ensure long-term cognitive continuity, GWA provides a robust, reproducible engineering framework for sustained, self-directed LLM agency.

Persuasive dialogue plays a pivotal role in human communication, influencing various domains. Recent persuasive dialogue datasets often fail to align with real-world interpersonal interactions, leading to unfaithful representations. For instance, unrealistic scenarios may arise, such as when the persuadee explicitly instructs the persuader on which persuasion strategies to employ, with each of the persuadee's questions corresponding to a specific strategy for the persuader to follow. This issue can be attributed to a violation of the "Double Blind" condition, where critical information is fully shared between participants. In actual human interactions, however, key information such as the mental state of the persuadee and the persuasion strategies of the persuader is not directly accessible. The persuader must infer the persuadee's mental state using Theory of Mind capabilities and construct arguments that align with the persuadee's motivations. To address this gap, we introduce ToMMA, a novel multi-agent framework for dialogue generation that is guided by causal Theory of Mind. This framework ensures that information remains undisclosed between agents, preserving "double-blind" conditions, while causal ToM directs the persuader's reasoning, enhancing alignment with human-like persuasion dynamics. Consequently, we present CToMPersu, a multi-domain, multi-turn persuasive dialogue dataset that tackles both double-blind and logical coherence issues, demonstrating superior performance across multiple metrics and achieving better alignment with real human dialogues. Our dataset and prompts are available at https://github.com/DingyiZhang/ToMMA-CToMPersu .

We propose a novel task, G4C, to study teacher-student natural language interactions in a goal-driven and grounded environment. Dungeons and Dragons (D&D), a role-playing game, provides an ideal setting to investigate such interactions. Here, the Dungeon Master (DM), i.e., the teacher, guides the actions of several players -- students, each with their own personas and abilities -- to achieve shared goals grounded in a fantasy world. Our approach is to decompose and model these interactions into (1) the DM's intent to guide players toward a given goal; (2) the DM's guidance utterance to the players expressing this intent; and (3) a theory-of-mind (ToM) model that anticipates the players' reaction to the guidance one turn into the future. We develop a novel reinforcement learning (RL) method for training a DM that generates guidance for players by rewarding utterances where the intent matches the ToM-anticipated player actions. Human and automated evaluations show that a DM trained to explicitly model intents and incorporate ToM of the players using RL generates better-quality guidance that is 3x more likely to fulfill the DM's intent than a vanilla natural language generation (NLG) approach.

Dataset distillation offers a potential means to enhance data efficiency in deep learning. Recent studies have shown its ability to counteract backdoor risks present in original training samples. In this study, we delve into the theoretical aspects of backdoor attacks and dataset distillation based on kernel methods. We introduce two new theory-driven trigger pattern generation methods specialized for dataset distillation. Following a comprehensive set of analyses and experiments, we show that our optimization-based trigger design framework informs effective backdoor attacks on dataset distillation. Notably, datasets poisoned by our designed trigger prove resilient against conventional backdoor attack detection and mitigation methods. Our empirical results validate that the triggers developed using our approaches are proficient at executing resilient backdoor attacks.

Direct Preference Optimization (DPO) has emerged as a simple and effective method for aligning large language models. However, its reliance on a fixed temperature parameter leads to suboptimal training on diverse preference data, causing overfitting on easy examples and under-learning from informative ones. Recent methods have emerged to counter this. While IPO addresses general overfitting, its uniform regularization can be overly conservative. The more targeted approach of beta-DPO suffers from its own limitations: its batch-level adaptation applies a single, compromised temperature to mixed-margin pairs, its linear update rule can produce unstable negative beta values, and its filtering mechanism discards potentially useful training signals. In this work, we introduce Margin-Adaptive Direct Preference Optimization (MADPO), a method that provides a stable, data-preserving, and instance-level solution. MADPO employs a practical two-step approach: it first trains a reward model to estimate preference margins and then uses these margins to apply a continuous, adaptive weight to the DPO loss for each individual training sample. This re-weighting scheme creates an effective target margin that is amplified for hard pairs and dampened for easy pairs, allowing for granular control over the learning signal. We provide a comprehensive theoretical analysis, proving that MADPO has a well-behaved optimization landscape and is robust to reward model estimation errors. We validate our theory with experiments on a sentiment generation task, where MADPO consistently and significantly outperforms strong baselines across datasets of varying quality. It achieves performance gains of up to +33.3\% on High Quality data and +10.5\% on Low Quality data over the next-best method. Our results establish MADPO as a more robust and principled approach to preference alignment.

As AI model size grows, neural scaling laws have become a crucial tool to predict the improvements of large models when increasing capacity and the size of original (human or natural) training data. Yet, the widespread use of popular models means that the ecosystem of online data and text will co-evolve to progressively contain increased amounts of synthesized data. In this paper we ask: How will the scaling laws change in the inevitable regime where synthetic data makes its way into the training corpus? Will future models, still improve, or be doomed to degenerate up to total (model) collapse? We develop a theoretical framework of model collapse through the lens of scaling laws. We discover a wide range of decay phenomena, analyzing loss of scaling, shifted scaling with number of generations, the ''un-learning" of skills, and grokking when mixing human and synthesized data. Our theory is validated by large-scale experiments with a transformer on an arithmetic task and text generation using the large language model Llama2.

With adversarial or otherwise normal prompts, existing large language models (LLM) can be pushed to generate toxic discourses. One way to reduce the risk of LLMs generating undesired discourses is to alter the training of the LLM. This can be very restrictive due to demanding computation requirements. Other methods rely on rule-based or prompt-based token elimination, which are limited as they dismiss future tokens and the overall meaning of the complete discourse. Here, we center detoxification on the probability that the finished discourse is ultimately considered toxic. That is, at each point, we advise against token selections proportional to how likely a finished text from this point will be toxic. To this end, we formally extend the dead-end theory from the recent reinforcement learning (RL) literature to also cover uncertain outcomes. Our approach, called rectification, utilizes a separate but significantly smaller model for detoxification, which can be applied to diverse LLMs as long as they share the same vocabulary. Importantly, our method does not require access to the internal representations of the LLM, but only the token probability distribution at each decoding step. This is crucial as many LLMs today are hosted in servers and only accessible through APIs. When applied to various LLMs, including GPT-3, our approach significantly improves the generated discourse compared to the base LLMs and other techniques in terms of both the overall language and detoxification performance.

Being probabilistic models, during inference large language models (LLMs) display rare events: behaviour that is far from typical but highly significant. By definition all rare events are hard to see, but the enormous scale of LLM usage means that events completely unobserved during development are likely to become prominent in deployment. Here we present an end-to-end framework for the systematic analysis of rare events in LLMs. We provide a practical implementation spanning theory, efficient generation strategies, probability estimation and error analysis, which we illustrate with concrete examples. We outline extensions and applications to other models and contexts, highlighting the generality of the concepts and techniques presented here.

Achieving effective test-time scaling requires models to engage in In-Context Exploration -- the intrinsic ability to generate, verify, and refine multiple reasoning hypotheses within a single continuous context. Grounded in State Coverage theory, our analysis identifies a critical bottleneck to enabling this capability: while broader state coverage requires longer reasoning trajectories, the probability of sampling such sequences decays exponentially during autoregressive generation, a phenomenon we term the ``Shallow Exploration Trap''. To bridge this gap, we propose Length-Incentivized Exploration(\method). This simple yet effective recipe explicitly encourages models to explore more via a length-based reward coupled with a redundancy penalty, thereby maximizing state coverage in two-step manner. Comprehensive experiments across different models (Qwen3, Llama) demonstrate that \method effectively incentivize in-context exploration. As a result, our method achieves an average improvement of 4.4\% on in-domain tasks and a 2.7\% gain on out-of-domain benchmarks.

Rubric-based evaluation is widely used in LLM benchmarks and training pipelines for open-ended, less verifiable tasks. While prior work has demonstrated the effectiveness of rubrics using downstream signals such as reinforcement learning outcomes, there remains no principled way to diagnose how a rubric itself fails from such aggregated or downstream signals alone. To address this gap, we introduce RIFT: RubrIc Failure mode Taxonomy, a taxonomy for systematically characterizing failure modes in rubric composition and design. RIFT consists of eight failure modes organized into three high-level categories: Reliability Failures, Content Validity Failures, and Consequential Validity Failures. RIFT is developed using grounded theory by iteratively annotating rubrics drawn from five diverse data sources spanning general instruction following, code generation, creative writing, and expert-level deep research, until no new failure modes are identified. We evaluate the consistency of the taxonomy by measuring agreement among independent human annotators, observing fair agreement overall (87% pairwise agreement and 0.64 average Cohen's kappa). Finally, to support scalable diagnosis, we propose automated rubric quality metrics and show that they align with human failure-mode annotations, achieving up to 0.925 F1.

Generative adversial network (GAN) is a type of generative model that maps a high-dimensional noise to samples in target distribution. However, the dimension of noise required in GAN is not well understood. Previous approaches view GAN as a mapping from a continuous distribution to another continous distribution. In this paper, we propose to view GAN as a discrete sampler instead. From this perspective, we build a connection between the minimum noise required and the bits to losslessly compress the images. Furthermore, to understand the behaviour of GAN when noise dimension is limited, we propose divergence-entropy trade-off. This trade-off depicts the best divergence we can achieve when noise is limited. And as rate distortion trade-off, it can be numerically solved when source distribution is known. Finally, we verifies our theory with experiments on image generation.

Magnetic resonance imaging (MRI) is a common and life-saving medical imaging technique. However, acquiring high signal-to-noise ratio MRI scans requires long scan times, resulting in increased costs and patient discomfort, and decreased throughput. Thus, there is great interest in denoising MRI scans, especially for the subtype of diffusion MRI scans that are severely SNR-limited. While most prior MRI denoising methods are supervised in nature, acquiring supervised training datasets for the multitude of anatomies, MRI scanners, and scan parameters proves impractical. Here, we propose Denoising Diffusion Models for Denoising Diffusion MRI (DDM^2), a self-supervised denoising method for MRI denoising using diffusion denoising generative models. Our three-stage framework integrates statistic-based denoising theory into diffusion models and performs denoising through conditional generation. During inference, we represent input noisy measurements as a sample from an intermediate posterior distribution within the diffusion Markov chain. We conduct experiments on 4 real-world in-vivo diffusion MRI datasets and show that our DDM^2 demonstrates superior denoising performances ascertained with clinically-relevant visual qualitative and quantitative metrics.

Classifier-free guidance (CFG) is a widely used technique for controllable generation in diffusion and flow-based models. Despite its empirical success, CFG relies on a heuristic linear extrapolation that is often sensitive to the guidance scale. In this work, we provide a principled interpretation of CFG through the lens of optimization. We demonstrate that the velocity field in flow matching corresponds to the gradient of a sequence of smoothed distance functions, which guides latent variables toward the scaled target image set. This perspective reveals that the standard CFG formulation is an approximation of this gradient, where the prediction gap, the discrepancy between conditional and unconditional outputs, governs guidance sensitivity. Leveraging this insight, we reformulate the CFG sampling as a homotopy optimization with a manifold constraint. This formulation necessitates a manifold projection step, which we implement via an incremental gradient descent scheme during sampling. To improve computational efficiency and stability, we further enhance this iterative process with Anderson Acceleration without requiring additional model evaluations. Our proposed methods are training-free and consistently refine generation fidelity, prompt alignment, and robustness to the guidance scale. We validate their effectiveness across diverse benchmarks, demonstrating significant improvements on large-scale models such as DiT-XL-2-256, Flux, and Stable Diffusion 3.5.

Variational AutoEncoders (VAEs) are powerful generative models that merge elements from statistics and information theory with the flexibility offered by deep neural networks to efficiently solve the generation problem for high dimensional data. The key insight of VAEs is to learn the latent distribution of data in such a way that new meaningful samples can be generated from it. This approach led to tremendous research and variations in the architectural design of VAEs, nourishing the recent field of research known as unsupervised representation learning. In this article, we provide a comparative evaluation of some of the most successful, recent variations of VAEs. We particularly focus the analysis on the energetic efficiency of the different models, in the spirit of the so called Green AI, aiming both to reduce the carbon footprint and the financial cost of generative techniques. For each architecture we provide its mathematical formulation, the ideas underlying its design, a detailed model description, a running implementation and quantitative results.

Deep Research Agents (DRAs) aim to automatically produce analyst-level reports through iterative information retrieval and synthesis. However, most existing DRAs were validated on question-answering benchmarks, while research on generating comprehensive reports remains overlooked. Worse, current benchmarks for report synthesis suffer from task complexity and subjective metrics -- this fails to reflect user demands and limits the practical utility of generated reports. To address these gaps, we present Fine-grained DEepResearch bench (FINDER), an enhanced benchmark consisting of 100 human-curated research tasks with 419 structured checklist items that standardize report structure, analytical depth, and factual grounding. Based on approximately 1,000 reports produced by mainstream DRAs, we further propose Deep rEsearch Failure Taxonomy (DEFT), the first failure taxonomy for deep research agents. DEFT contains 14 fine-grained failure modes across reasoning, retrieval, and generation, and is built upon grounded theory with human-LLM co-annotating and inter-annotator reliability validation. Our experimental findings reveal that current DRAs struggle not with task comprehension but with evidence integration, verification, and reasoning-resilient planning.

Music composition represents the creative side of humanity, and itself is a complex task that requires abilities to understand and generate information with long dependency and harmony constraints. While demonstrating impressive capabilities in STEM subjects, current LLMs easily fail in this task, generating ill-written music even when equipped with modern techniques like In-Context-Learning and Chain-of-Thoughts. To further explore and enhance LLMs' potential in music composition by leveraging their reasoning ability and the large knowledge base in music history and theory, we propose ComposerX, an agent-based symbolic music generation framework. We find that applying a multi-agent approach significantly improves the music composition quality of GPT-4. The results demonstrate that ComposerX is capable of producing coherent polyphonic music compositions with captivating melodies, while adhering to user instructions.

In conversation, speakers produce language incrementally, word by word, while continuously monitoring the appropriateness of their own contribution in the dynamically unfolding context of the conversation; and this often leads them to repair their own utterance on the fly. This real-time language processing capacity is furthermore crucial to the development of fluent and natural conversational AI. In this paper, we use a previously learned Dynamic Syntax grammar and the CHILDES corpus to develop, train and evaluate a probabilistic model for incremental generation where input to the model is a purely semantic generation goal concept in Type Theory with Records (TTR). We show that the model's output exactly matches the gold candidate in 78% of cases with a ROUGE-l score of 0.86. We further do a zero-shot evaluation of the ability of the same model to generate self-repairs when the generation goal changes mid-utterance. Automatic evaluation shows that the model can generate self-repairs correctly in 85% of cases. A small human evaluation confirms the naturalness and grammaticality of the generated self-repairs. Overall, these results further highlight the generalisation power of grammar-based models and lay the foundations for more controllable, and naturally interactive conversational AI systems.

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models for 2) classifying and clustering texts, 3) named entity recognition for large-scale text-mining, 4) abstractive summarization for generating titles of articles from abstracts, 5) text generation for suggesting abstracts from titles, 6) integration with density functional theory dataset for identifying potential candidate materials such as superconductors, and 7) web-interface development for text and reference query. We primarily use the publicly available arXiv and Pubchem datasets but the tools can be used for other datasets as well. Moreover, as new models are developed, they can be easily integrated in the library. ChemNLP is available at the websites: https://github.com/usnistgov/chemnlp and https://jarvis.nist.gov/jarvischemnlp.

Large Language Models (LLMs) increasingly rely on prolonged reasoning chains to solve complex tasks. However, this trial-and-error approach often leads to high computational overhead and error propagation, where early mistakes can derail subsequent steps. To address these issues, we introduce Meta-Reasoner, a framework that dynamically optimizes inference-time reasoning by enabling LLMs to "think about how to think." Drawing inspiration from human meta-cognition and dual-process theory, Meta-Reasoner operates as a strategic advisor, decoupling high-level guidance from step-by-step generation. It employs "contextual multi-armed bandits" to iteratively evaluate reasoning progress, and select optimal strategies (e.g., backtrack, clarify ambiguity, restart from scratch, or propose alternative approaches), and reallocates computational resources toward the most promising paths. Our evaluations on mathematical reasoning and puzzles highlight the potential of dynamic reasoning chains to overcome inherent challenges in the LLM reasoning process and also show promise in broader applications, offering a scalable and adaptable solution for reasoning-intensive tasks.

Scientific idea generation lies at the heart of scientific discovery and has driven human progress-whether by solving unsolved problems or proposing novel hypotheses to explain unknown phenomena. Unlike standard scientific reasoning or general creative generation, idea generation in science is a multi-objective and open-ended task, where the novelty of a contribution is as essential as its empirical soundness. Large language models (LLMs) have recently emerged as promising generators of scientific ideas, capable of producing coherent and factual outputs with surprising intuition and acceptable reasoning, yet their creative capacity remains inconsistent and poorly understood. This survey provides a structured synthesis of methods for LLM-driven scientific ideation, examining how different approaches balance creativity with scientific soundness. We categorize existing methods into five complementary families: External knowledge augmentation, Prompt-based distributional steering, Inference-time scaling, Multi-agent collaboration, and Parameter-level adaptation. To interpret their contributions, we employ two complementary frameworks: Boden's taxonomy of Combinatorial, Exploratory and Transformational creativity to characterize the level of ideas each family expected to generate, and Rhodes' 4Ps framework-Person, Process, Press, and Product-to locate the aspect or source of creativity that each method emphasizes. By aligning methodological advances with creativity frameworks, this survey clarifies the state of the field and outlines key directions toward reliable, systematic, and transformative applications of LLMs in scientific discovery.

Transformers have been shown to emulate logical deduction over natural language theories (logical rules expressed in natural language), reliably assigning true/false labels to candidate implications. However, their ability to generate implications of a theory has not yet been demonstrated, and methods for reconstructing proofs of answers are imperfect. In this work we show that a generative model, called ProofWriter, can reliably generate both implications of a theory and the natural language proof(s) that support them. In particular, iterating a 1-step implication generator results in proofs that are highly reliable, and represent actual model decisions (rather than post-hoc rationalizations). On the RuleTaker dataset, the accuracy of ProofWriter's proofs exceed previous methods by +9% absolute, and in a way that generalizes to proof depths unseen in training and on out-of-domain problems. We also show that generative techniques can perform a type of abduction with high precision: Given a theory and an unprovable conclusion, identify a missing fact that allows the conclusion to be proved, along with a proof. These results significantly improve the viability of neural methods for systematically reasoning over natural language.

Hypothesis generation is a fundamental step in scientific discovery, yet it is increasingly challenged by information overload and disciplinary fragmentation. Recent advances in Large Language Models (LLMs) have sparked growing interest in their potential to enhance and automate this process. This paper presents a comprehensive survey of hypothesis generation with LLMs by (i) reviewing existing methods, from simple prompting techniques to more complex frameworks, and proposing a taxonomy that categorizes these approaches; (ii) analyzing techniques for improving hypothesis quality, such as novelty boosting and structured reasoning; (iii) providing an overview of evaluation strategies; and (iv) discussing key challenges and future directions, including multimodal integration and human-AI collaboration. Our survey aims to serve as a reference for researchers exploring LLMs for hypothesis generation.

Investigating NLP through a philosophical lens has recently caught researcher's eyes as it connects computational methods with classical schools of philosophy. This paper introduces a philosophical approach inspired by the Hegelian Dialectic for LLMs' self-reflection, utilizing a self-dialectical approach to emulate internal critiques and then synthesize new ideas by resolving the contradicting points. Moreover, this paper investigates the effect of LLMs' temperature for generation by establishing a dynamic annealing approach, which promotes the creativity in the early stages and gradually refines it by focusing on the nuances, as well as a fixed temperature strategy for generation. Our proposed approach is examined to determine its ability to generate novel ideas from an initial proposition. Additionally, a Multi Agent Majority Voting (MAMV) strategy is leveraged to assess the validity and novelty of the generated ideas, which proves beneficial in the absence of domain experts. Our experiments show promise in generating new ideas and provide a stepping stone for future research.

Scientific innovation is pivotal for humanity, and harnessing large language models (LLMs) to generate research ideas could transform discovery. However, existing LLMs often produce simplistic and repetitive suggestions due to their limited ability in acquiring external knowledge for innovation. To address this problem, we introduce an enhanced planning and search methodology designed to boost the creative potential of LLM-based systems. Our approach involves an iterative process to purposely plan the retrieval of external knowledge, progressively enriching the idea generation with broader and deeper insights. Validation through automated and human assessments indicates that our framework substantially elevates the quality of generated ideas, particularly in novelty and diversity. The number of unique novel ideas produced by our framework is 3.4 times higher than without it. Moreover, our method outperforms the current state-of-the-art, generating at least 2.5 times more top-rated ideas based on 170 seed papers in a Swiss Tournament evaluation.

Recent advancements in large language models (LLMs) have shown promise in generating novel research ideas. However, these ideas often face challenges related to feasibility and expected effectiveness. This paper explores how augmenting LLMs with relevant data during the idea generation process can enhance the quality of generated ideas. We introduce two ways of incorporating data: (1) providing metadata during the idea generation stage to guide LLMs toward feasible directions, and (2) adding automatic validation during the idea selection stage to assess the empirical plausibility of hypotheses within ideas. We conduct experiments in the social science domain, specifically with climate negotiation topics, and find that metadata improves the feasibility of generated ideas by 20%, while automatic validation improves the overall quality of selected ideas by 7%. A human study shows that LLM-generated ideas, along with their related data and validation processes, inspire researchers to propose research ideas with higher quality. Our work highlights the potential of data-driven research idea generation, and underscores the practical utility of LLM-assisted ideation in real-world academic settings.

Generating high-quality stories spanning thousands of tokens requires competency across a variety of skills, from tracking plot and character arcs to keeping a consistent and engaging style. Due to the difficulty of sourcing labeled datasets and precise quality measurements, most work using large language models (LLMs) for long-form story generation uses combinations of hand-designed prompting techniques to elicit author-like behavior. This is a manual process that is highly dependent on the specific story-generation task. Motivated by the recent success of applying RL with Verifiable Rewards to domains like math and coding, we propose a general story-generation task (Next-Chapter Prediction) and a reward formulation (Verified Rewards via Completion Likelihood Improvement) that allows us to use an unlabeled book dataset as a learning signal for reasoning. We learn to reason over a story's condensed information and generate a detailed plan for the next chapter. Our reasoning is evaluated via the chapters it helps a story-generator create, and compared against non-trained and supervised finetuning (SFT) baselines. Pairwise human judgments reveal the chapters our learned reasoning produces are preferred across almost all metrics, and the effect is more pronounced in Scifi and Fantasy genres.

Recent advances in large-scale pre-training such as GPT-3 allow seemingly high quality text to be generated from a given prompt. However, such generation systems often suffer from problems of hallucinated facts, and are not inherently designed to incorporate useful external information. Grounded generation models appear to offer remedies, but their training typically relies on rarely-available parallel data where information-relevant documents are provided for context. We propose a framework that alleviates this data constraint by jointly training a grounded generator and document retriever on the language model signal. The model learns to reward retrieval of the documents with the highest utility in generation, and attentively combines them using a Mixture-of-Experts (MoE) ensemble to generate follow-on text. We demonstrate that both generator and retriever can take advantage of this joint training and work synergistically to produce more informative and relevant text in both prose and dialogue generation.

Hypothetical induction is recognized as the main reasoning type when scientists make observations about the world and try to propose hypotheses to explain those observations. Past research on hypothetical induction is under a constrained setting: (1) the observation annotations in the dataset are carefully manually handpicked sentences (resulting in a close-domain setting); and (2) the ground truth hypotheses are mostly commonsense knowledge, making the task less challenging. In this work, we tackle these problems by proposing the first dataset for social science academic hypotheses discovery, with the final goal to create systems that automatically generate valid, novel, and helpful scientific hypotheses, given only a pile of raw web corpus. Unlike previous settings, the new dataset requires (1) using open-domain data (raw web corpus) as observations; and (2) proposing hypotheses even new to humanity. A multi-module framework is developed for the task, including three different feedback mechanisms to boost performance, which exhibits superior performance in terms of both GPT-4 based and expert-based evaluation. To the best of our knowledge, this is the first work showing that LLMs are able to generate novel (''not existing in literature'') and valid (''reflecting reality'') scientific hypotheses.

Current research in multimodal models faces a key challenge where enhancing generative capabilities often comes at the expense of understanding, and vice versa. We analyzed this trade-off and identify the primary cause might be the potential conflict between generation and understanding, which creates a competitive dynamic within the model. To address this, we propose the Reason-Reflect-Refine (R3) framework. This innovative algorithm re-frames the single-step generation task into a multi-step process of "generate-understand-regenerate". By explicitly leveraging the model's understanding capability during generation, we successfully mitigate the optimization dilemma, achieved stronger generation results and improved understanding ability which are related to the generation process. This offers valuable insights for designing next-generation unified multimodal models. Code is available at https://github.com/sen-ye/R3.

Large reasoning models achieve strong performance on complex tasks through long chain-of-thought (CoT) trajectories, but directly transferring such reasoning processes to smaller models remains challenging. A key difficulty is that not all teacher-generated reasoning trajectories are suitable for student learning. Existing approaches typically rely on post-hoc filtering, selecting trajectories after full generation based on heuristic criteria. However, such methods cannot control the generation process itself and may still produce reasoning paths that lie outside the student's learning capacity. To address this limitation, we propose Gen-SSD (Generation-time Self-Selection Distillation), a student-in-the-loop framework that performs generation-time selection. Instead of passively consuming complete trajectories, the student evaluates candidate continuations during the teacher's sampling process, guiding the expansion of only learnable reasoning paths and enabling early pruning of unhelpful branches. Experiments on mathematical reasoning benchmarks demonstrate that Gen-SSD consistently outperforms standard knowledge distillation and recent baselines, with improvements of around 5.9 points over Standard KD and up to 4.7 points over other baselines. Further analysis shows that Gen-SSD produces more stable and learnable reasoning trajectories, highlighting the importance of incorporating supervision during generation for effective distillation.

When prompted with a few examples and intermediate steps, large language models (LLMs) have demonstrated impressive performance in various reasoning tasks. However, prompting methods that rely on implicit knowledge in an LLM often generate incorrect answers when the implicit knowledge is wrong or inconsistent with the task. To tackle this problem, we present Hypotheses-to-Theories (HtT), a framework that learns a rule library for reasoning with LLMs. HtT contains two stages, an induction stage and a deduction stage. In the induction stage, an LLM is first asked to generate and verify rules over a set of training examples. Rules that appear and lead to correct answers sufficiently often are collected to form a rule library. In the deduction stage, the LLM is then prompted to employ the learned rule library to perform reasoning to answer test questions. Experiments on relational reasoning, numerical reasoning and concept learning problems show that HtT improves existing prompting methods, with an absolute gain of 10-30% in accuracy. The learned rules are also transferable to different models and to different forms of the same problem.

Large Language Models (LLMs) have transformed how people interact with artificial intelligence (AI) systems, achieving state-of-the-art results in various tasks, including scientific discovery and hypothesis generation. However, the lack of a comprehensive and systematic evaluation framework for generating research ideas using LLMs poses a significant obstacle to understanding and assessing their generative capabilities in scientific discovery. To address this gap, we propose IdeaBench, a benchmark system that includes a comprehensive dataset and an evaluation framework for standardizing the assessment of research idea generation using LLMs. Our dataset comprises titles and abstracts from a diverse range of influential papers, along with their referenced works. To emulate the human process of generating research ideas, we profile LLMs as domain-specific researchers and ground them in the same context considered by human researchers. This maximizes the utilization of the LLMs' parametric knowledge to dynamically generate new research ideas. We also introduce an evaluation framework for assessing the quality of generated research ideas. Our evaluation framework is a two-stage process: first, using GPT-4o to rank ideas based on user-specified quality indicators such as novelty and feasibility, enabling scalable personalization; and second, calculating relative ranking based "Insight Score" to quantify the chosen quality indicator. The proposed benchmark system will be a valuable asset for the community to measure and compare different LLMs, ultimately advancing the automation of the scientific discovery process.

Literature-Based Discovery (LBD) aims to discover new scientific knowledge by mining papers and generating hypotheses. Standard LBD is limited to predicting pairwise relations between discrete concepts (e.g., drug-disease links), and ignores critical contexts like experimental settings (e.g., a specific patient population where a drug is evaluated) and background motivations (e.g., to find drugs without specific side effects). We address these limitations with a novel formulation of contextualized-LBD (C-LBD): generating scientific hypotheses in natural language, while grounding them in a context that controls the hypothesis search space. We present a modeling framework using retrieval of ``inspirations'' from past scientific papers. Our evaluations reveal that GPT-4 tends to generate ideas with overall low technical depth and novelty, while our inspiration prompting approaches partially mitigate this issue. Our work represents a first step toward building language models that generate new ideas derived from scientific literature.

We study the task of long-form opinion text generation, which faces at least two distinct challenges. First, existing neural generation models fall short of coherence, thus requiring efficient content planning. Second, diverse types of information are needed to guide the generator to cover both subjective and objective content. To this end, we propose DYPLOC, a generation framework that conducts dynamic planning of content while generating the output based on a novel design of mixed language models. To enrich the generation with diverse content, we further propose to use large pre-trained models to predict relevant concepts and to generate claims. We experiment with two challenging tasks on newly collected datasets: (1) argument generation with Reddit ChangeMyView, and (2) writing articles using New York Times' Opinion section. Automatic evaluation shows that our model significantly outperforms competitive comparisons. Human judges further confirm that our generations are more coherent with richer content.

We propose a novel application of prompting Pre-trained Language Models (PLMs) to generate analogies and study how to design effective prompts for two task settings: generating a source concept analogous to a given target concept (aka Analogous Concept Generation or ACG), and generating an explanation of the similarity between a given pair of target concept and source concept (aka Analogous Explanation Generation or AEG). We found that it is feasible to prompt InstructGPT to generate meaningful analogies and the best prompts tend to be precise imperative statements especially with a low temperature setting. We also systematically analyzed the sensitivity of the InstructGPT model to prompt design, temperature, and injected spelling errors, and found that the model is particularly sensitive to certain variations (e.g., questions vs. imperative statements). Further, we conducted human evaluation on 1.4k of the generated analogies and found that the quality of generations varies substantially by model size. The largest InstructGPT model can achieve human-level performance at generating meaningful analogies for a given target while there is still room for improvement on the AEG task.

It remains an open question whether incorporating external knowledge benefits commonsense reasoning while maintaining the flexibility of pretrained sequence models. To investigate this question, we develop generated knowledge prompting, which consists of generating knowledge from a language model, then providing the knowledge as additional input when answering a question. Our method does not require task-specific supervision for knowledge integration, or access to a structured knowledge base, yet it improves performance of large-scale, state-of-the-art models on four commonsense reasoning tasks, achieving state-of-the-art results on numerical commonsense (NumerSense), general commonsense (CommonsenseQA 2.0), and scientific commonsense (QASC) benchmarks. Generated knowledge prompting highlights large-scale language models as flexible sources of external knowledge for improving commonsense reasoning. Our code is available at https://github.com/liujch1998/GKP

The exponential growth of knowledge and the increasing complexity of interdisciplinary research pose significant challenges for researchers, including information overload and difficulties in exploring novel ideas. The advancements in large language models (LLMs), such as GPT-4, have shown great potential in enhancing idea proposals, but how to effectively utilize large models for reasonable idea proposal has not been thoroughly explored. This paper proposes a scientific paper idea proposer (SciPIP). Based on a user-provided research background, SciPIP retrieves helpful papers from a literature database while leveraging the capabilities of LLMs to generate more novel and feasible ideas. To this end, 1) we construct a literature retrieval database, extracting lots of papers' multi-dimension information for fast access. Then, a literature retrieval method based on semantics, entity, and citation co-occurrences is proposed to search relevant literature from multiple aspects based on the user-provided background. 2) After literature retrieval, we introduce dual-path idea proposal strategies, where one path infers solutions from the retrieved literature and the other path generates original ideas through model brainstorming. We then combine the two to achieve a good balance between feasibility and originality. Through extensive experiments on the natural language processing (NLP) field, we demonstrate that SciPIP can retrieve citations similar to those of existing top conference papers and generate many ideas consistent with them. Additionally, we evaluate the originality of other ideas generated by SciPIP using large language models, further validating the effectiveness of our proposed method. The code and the database are released at https://github.com/cheerss/SciPIP.

Generating novel and creative scientific hypotheses is a cornerstone in achieving Artificial General Intelligence. Large language and reasoning models have the potential to aid in the systematic creation, selection, and validation of scientifically informed hypotheses. However, current foundation models often struggle to produce scientific ideas that are both novel and feasible. One reason is the lack of a dedicated dataset that frames Scientific Hypothesis Generation (SHG) as a Natural Language Generation (NLG) task. In this paper, we introduce HypoGen, the first dataset of approximately 5500 structured problem-hypothesis pairs extracted from top-tier computer science conferences structured with a Bit-Flip-Spark schema, where the Bit is the conventional assumption, the Spark is the key insight or conceptual leap, and the Flip is the resulting counterproposal. HypoGen uniquely integrates an explicit Chain-of-Reasoning component that reflects the intellectual process from Bit to Flip. We demonstrate that framing hypothesis generation as conditional language modelling, with the model fine-tuned on Bit-Flip-Spark and the Chain-of-Reasoning (and where, at inference, we only provide the Bit), leads to improvements in the overall quality of the hypotheses. Our evaluation employs automated metrics and LLM judge rankings for overall quality assessment. We show that by fine-tuning on our HypoGen dataset we improve the novelty, feasibility, and overall quality of the generated hypotheses. The HypoGen dataset is publicly available at huggingface.co/datasets/UniverseTBD/hypogen-dr1.

We present Thinking with Generated Images, a novel paradigm that fundamentally transforms how large multimodal models (LMMs) engage with visual reasoning by enabling them to natively think across text and vision modalities through spontaneous generation of intermediate visual thinking steps. Current visual reasoning with LMMs is constrained to either processing fixed user-provided images or reasoning solely through text-based chain-of-thought (CoT). Thinking with Generated Images unlocks a new dimension of cognitive capability where models can actively construct intermediate visual thoughts, critique their own visual hypotheses, and refine them as integral components of their reasoning process. We demonstrate the effectiveness of our approach through two complementary mechanisms: (1) vision generation with intermediate visual subgoals, where models decompose complex visual tasks into manageable components that are generated and integrated progressively, and (2) vision generation with self-critique, where models generate an initial visual hypothesis, analyze its shortcomings through textual reasoning, and produce refined outputs based on their own critiques. Our experiments on vision generation benchmarks show substantial improvements over baseline approaches, with our models achieving up to 50% (from 38% to 57%) relative improvement in handling complex multi-object scenarios. From biochemists exploring novel protein structures, and architects iterating on spatial designs, to forensic analysts reconstructing crime scenes, and basketball players envisioning strategic plays, our approach enables AI models to engage in the kind of visual imagination and iterative refinement that characterizes human creative, analytical, and strategic thinking. We release our open-source suite at https://github.com/GAIR-NLP/thinking-with-generated-images.

Recently, large language models (LLMs) have shown promising abilities to generate novel research ideas in science, a direction which coincides with many foundational principles in computational creativity (CC). In light of these developments, we present an idea generation system named Spark that couples retrieval-augmented idea generation using LLMs with a reviewer model named Judge trained on 600K scientific reviews from OpenReview. Our work is both a system demonstration and intended to inspire other CC researchers to explore grounding the generation and evaluation of scientific ideas within foundational CC principles. To this end, we release the annotated dataset used to train Judge, inviting other researchers to explore the use of LLMs for idea generation and creative evaluations.

Recent text-to-image generative models have enabled us to transform our words into vibrant, captivating imagery. The surge of personalization techniques that has followed has also allowed us to imagine unique concepts in new scenes. However, an intriguing question remains: How can we generate a new, imaginary concept that has never been seen before? In this paper, we present the task of creative text-to-image generation, where we seek to generate new members of a broad category (e.g., generating a pet that differs from all existing pets). We leverage the under-studied Diffusion Prior models and show that the creative generation problem can be formulated as an optimization process over the output space of the diffusion prior, resulting in a set of "prior constraints". To keep our generated concept from converging into existing members, we incorporate a question-answering model that adaptively adds new constraints to the optimization problem, encouraging the model to discover increasingly more unique creations. Finally, we show that our prior constraints can also serve as a strong mixing mechanism allowing us to create hybrids between generated concepts, introducing even more flexibility into the creative process.

Large Language Models (LLMs) have achieved remarkable success in reasoning tasks with the development of prompting methods. However, existing prompting approaches cannot reuse insights of solving similar problems and suffer from accumulated errors in multi-step reasoning, since they prompt LLMs to reason from scratch. To address these issues, we propose \textit{Thought Propagation (TP)}, which explores the analogous problems and leverages their solutions to enhance the complex reasoning ability of LLMs. These analogous problems are related to the input one, with reusable solutions and problem-solving strategies. Thus, it is promising to propagate insights of solving previous analogous problems to inspire new problem-solving. To achieve this, TP first prompts LLMs to propose and solve a set of analogous problems that are related to the input one. Then, TP reuses the results of analogous problems to directly yield a new solution or derive a knowledge-intensive plan for execution to amend the initial solution obtained from scratch. TP is compatible with existing prompting approaches, allowing plug-and-play generalization and enhancement in a wide range of tasks without much labor in task-specific prompt engineering. Experiments across three challenging tasks demonstrate TP enjoys a substantial improvement over the baselines by an average of 12\% absolute increase in finding the optimal solutions in Shortest-path Reasoning, 13\% improvement of human preference in Creative Writing, and 15\% enhancement in the task completion rate of LLM-Agent Planning.

Program synthesis or code generation aims to generate a program that satisfies a problem specification. Recent approaches using large-scale pretrained language models (LMs) have shown promising results, yet they have some critical limitations. In particular, they often follow a standard supervised fine-tuning procedure to train a code generation model only from the pairs of natural-language problem descriptions and ground-truth programs. Such paradigm largely ignores some important but potentially useful signals in the problem specification such as unit tests, which thus often results in poor performance when solving complex unseen coding tasks. To address the limitations, we propose "CodeRL", a new framework for program synthesis tasks through pretrained LMs and deep reinforcement learning (RL). Specifically, during training, we treat the code-generating LM as an actor network, and introduce a critic network that is trained to predict the functional correctness of generated programs and provide dense feedback signals to the actor. During inference, we introduce a new generation procedure with a critical sampling strategy that allows a model to automatically regenerate programs based on feedback from example unit tests and critic scores. For the model backbones, we extended the encoder-decoder architecture of CodeT5 with enhanced learning objectives, larger model sizes, and better pretraining data. Our method not only achieves new SOTA results on the challenging APPS benchmark, but also shows strong zero-shot transfer capability with new SOTA results on the simpler MBPP benchmark.

Question generation (QG) is the task of generating a valid and fluent question based on a given context and the target answer. According to various purposes, even given the same context, instructors can ask questions about different concepts, and even the same concept can be written in different ways. However, the evaluation for QG usually depends on single reference-based similarity metrics, such as n-gram-based metric or learned metric, which is not sufficient to fully evaluate the potential of QG methods. To this end, we propose to paraphrase the reference question for a more robust QG evaluation. Using large language models such as GPT-3, we created semantically and syntactically diverse questions, then adopt the simple aggregation of the popular evaluation metrics as the final scores. Through our experiments, we found that using multiple (pseudo) references is more effective for QG evaluation while showing a higher correlation with human evaluations than evaluation with a single reference.

Traditional ontologies describe domain structure but cannot generate novel artifacts. Large language models generate fluently but produce outputs lacking structural validity, hallucinating mechanisms without components, goals without end conditions. We introduce Generative Ontology, a framework synthesizing these complementary strengths: ontology provides the grammar; the LLM provides the creativity. Generative Ontology encodes domain knowledge as executable Pydantic schemas constraining LLM generation via DSPy signatures. A multi-agent pipeline assigns specialized roles: a Mechanics Architect designs game systems, a Theme Weaver integrates narrative, a Balance Critic identifies exploits, each carrying a professional "anxiety" that prevents shallow outputs. Retrieval-augmented generation grounds designs in precedents from existing exemplars. We demonstrate the framework through GameGrammar, generating complete tabletop game designs, and present three empirical studies. An ablation study (120 designs, 4 conditions) shows multi-agent specialization produces the largest quality gains (fun d=1.12, depth d=1.59; p<.001), while schema validation eliminates structural errors (d=4.78). A benchmark against 20 published board games reveals structural parity but a bounded creative gap (fun d=1.86): generated designs score 7-8 while published games score 8-9. A test-retest study (50 evaluations) validates the LLM-based evaluator, with 7/9 metrics achieving Good-to-Excellent reliability (ICC 0.836-0.989). The pattern generalizes beyond games. Any domain with expert vocabulary, validity constraints, and accumulated exemplars is a candidate for Generative Ontology.

Scientific idea generation (SIG) is critical to AI-driven autonomous research, yet existing approaches are often constrained by a static retrieval-then-generation paradigm, leading to homogeneous and insufficiently divergent ideas. In this work, we propose FlowPIE, a tightly coupled retrieval-generation framework that treats literature exploration and idea generation as a co-evolving process. FlowPIE expands literature trajectories via a flow-guided Monte Carlo Tree Search (MCTS) inspired by GFlowNets, using the quality of current ideas assessed by an LLM-based generative reward model (GRM) as a supervised signal to guide adaptive retrieval and construct a diverse, high-quality initial population. Based on this population, FlowPIE models idea generation as a test-time idea evolution process, applying selection, crossover, and mutation with the isolation island paradigm and GRM-based fitness computation to incorporate cross-domain knowledge. It effectively mitigates the information cocoons arising from over-reliance on parametric knowledge and static literature. Extensive evaluations demonstrate that FlowPIE consistently produces ideas with higher novelty, feasibility and diversity compared to strong LLM-based and agent-based frameworks, while enabling reward scaling during test time.

Recent works have made notable advancements in enhancing unified models for text-to-image generation through the Chain-of-Thought (CoT). However, these reasoning methods separate the processes of understanding and generation, which limits their ability to guide the reasoning of unified models in addressing the deficiencies of their generative capabilities. To this end, we propose a novel reasoning framework for unified models, Understanding-in-Generation (UiG), which harnesses the robust understanding capabilities of unified models to reinforce their performance in image generation. The core insight of our UiG is to integrate generative guidance by the strong understanding capabilities during the reasoning process, thereby mitigating the limitations of generative abilities. To achieve this, we introduce "Image Editing" as a bridge to infuse understanding into the generation process. Initially, we verify the generated image and incorporate the understanding of unified models into the editing instructions. Subsequently, we enhance the generated image step by step, gradually infusing the understanding into the generation process. Our UiG framework demonstrates a significant performance improvement in text-to-image generation over existing text-to-image reasoning methods, e.g., a 3.92% gain on the long prompt setting of the TIIF benchmark. The project code: https://github.com/QC-LY/UiG

Commonsense generation is a challenging task of generating a plausible sentence describing an everyday scenario using provided concepts. Its requirement of reasoning over commonsense knowledge and compositional generalization ability even puzzles strong pre-trained language generation models. We propose a novel framework using retrieval methods to enhance both the pre-training and fine-tuning for commonsense generation. We retrieve prototype sentence candidates by concept matching and use them as auxiliary input. For fine-tuning, we further boost its performance with a trainable sentence retriever. We demonstrate experimentally on the large-scale CommonGen benchmark that our approach achieves new state-of-the-art results.

Literature reviews are an essential component of scientific research, but they remain time-intensive and challenging to write, especially due to the recent influx of research papers. This paper explores the zero-shot abilities of recent Large Language Models (LLMs) in assisting with the writing of literature reviews based on an abstract. We decompose the task into two components: 1. Retrieving related works given a query abstract, and 2. Writing a literature review based on the retrieved results. We analyze how effective LLMs are for both components. For retrieval, we introduce a novel two-step search strategy that first uses an LLM to extract meaningful keywords from the abstract of a paper and then retrieves potentially relevant papers by querying an external knowledge base. Additionally, we study a prompting-based re-ranking mechanism with attribution and show that re-ranking doubles the normalized recall compared to naive search methods, while providing insights into the LLM's decision-making process. In the generation phase, we propose a two-step approach that first outlines a plan for the review and then executes steps in the plan to generate the actual review. To evaluate different LLM-based literature review methods, we create test sets from arXiv papers using a protocol designed for rolling use with newly released LLMs to avoid test set contamination in zero-shot evaluations. We release this evaluation protocol to promote additional research and development in this regard. Our empirical results suggest that LLMs show promising potential for writing literature reviews when the task is decomposed into smaller components of retrieval and planning. Our project page including a demonstration system and toolkit can be accessed here: https://litllm.github.io.

Recent advances in visual generation have increasingly explored the integration of reasoning capabilities. They incorporate textual reasoning, i.e., think, either before (as pre-planning) or after (as post-refinement) the generation process, yet they lack on-the-fly multimodal interaction during the generation itself. In this preliminary study, we introduce Thinking-while-Generating (TwiG), the first interleaved framework that enables co-evolving textual reasoning throughout the visual generation process. As visual content is progressively generating, textual reasoning is interleaved to both guide upcoming local regions and reflect on previously synthesized ones. This dynamic interplay produces more context-aware and semantically rich visual outputs. To unveil the potential of this framework, we investigate three candidate strategies, zero-shot prompting, supervised fine-tuning (SFT) on our curated TwiG-50K dataset, and reinforcement learning (RL) via a customized TwiG-GRPO strategy, each offering unique insights into the dynamics of interleaved reasoning. We hope this work inspires further research into interleaving textual reasoning for enhanced visual generation. Code will be released at: https://github.com/ZiyuGuo99/Thinking-while-Generating.

Certain statistical models are capable of interpreting input strings as instructions, or prompts, and carry out tasks based on them. Many approaches to prompting and pre-training these models involve the automated generation of these prompts. We call these approaches meta-prompting, or prompting to obtain prompts. We propose a theoretical framework based on category theory to generalize and describe them. This framework is flexible enough to account for LLM stochasticity; and allows us to obtain formal results around task agnosticity and equivalence of various meta-prompting approaches. We experiment with meta-prompting in two active areas of model research: creativity and ideation. We find that user preference favors (p < 0.01) the prompts generated under meta-prompting, as well as their corresponding outputs, over a series of hardcoded baseline prompts that include the original task prompt. Using our framework, we argue that meta-prompting is more effective than basic prompting at generating desirable outputs.

Large language models (LLMs) have demonstrated their remarkable capacity across a variety of tasks. However, reasoning remains a challenge for LLMs. To improve LLMs' reasoning ability, process supervision has proven to be better than outcome supervision. In this work, we study using Monte Carlo Tree Search (MCTS) to generate process supervision data with LLMs themselves for training them. We sample reasoning steps with an LLM and assign each step a score that captures its "relative correctness," and the LLM is then trained by minimizing weighted log-likelihood of generating the reasoning steps. This generate-then-train process is repeated iteratively until convergence.Our experimental results demonstrate that the proposed methods considerably improve the performance of LLMs on two mathematical reasoning datasets. Furthermore, models trained on one dataset also exhibit improved performance on the other, showing the transferability of the enhanced reasoning ability.

"An idea is nothing more nor less than a new combination of old elements" (Young, J.W.). The widespread adoption of Large Language Models (LLMs) and publicly available ChatGPT have marked a significant turning point in the integration of Artificial Intelligence (AI) into people's everyday lives. This study explores the capability of LLMs in generating novel research ideas based on information from research papers. We conduct a thorough examination of 4 LLMs in five domains (e.g., Chemistry, Computer, Economics, Medical, and Physics). We found that the future research ideas generated by Claude-2 and GPT-4 are more aligned with the author's perspective than GPT-3.5 and Gemini. We also found that Claude-2 generates more diverse future research ideas than GPT-4, GPT-3.5, and Gemini 1.0. We further performed a human evaluation of the novelty, relevancy, and feasibility of the generated future research ideas. This investigation offers insights into the evolving role of LLMs in idea generation, highlighting both its capability and limitations. Our work contributes to the ongoing efforts in evaluating and utilizing language models for generating future research ideas. We make our datasets and codes publicly available.

The rapid advancement in capabilities of large language models (LLMs) raises a pivotal question: How can LLMs accelerate scientific discovery? This work tackles the crucial first stage of research, generating novel hypotheses. While recent work on automated hypothesis generation focuses on multi-agent frameworks and extending test-time compute, none of the approaches effectively incorporate transparency and steerability through a synergistic Human-in-the-loop (HITL) approach. To address this gap, we introduce IRIS: Interactive Research Ideation System, an open-source platform designed for researchers to leverage LLM-assisted scientific ideation. IRIS incorporates innovative features to enhance ideation, including adaptive test-time compute expansion via Monte Carlo Tree Search (MCTS), fine-grained feedback mechanism, and query-based literature synthesis. Designed to empower researchers with greater control and insight throughout the ideation process. We additionally conduct a user study with researchers across diverse disciplines, validating the effectiveness of our system in enhancing ideation. We open-source our code at https://github.com/Anikethh/IRIS-Interactive-Research-Ideation-System

Personalized models have demonstrated remarkable success in understanding and generating concepts provided by users. However, existing methods use separate concept tokens for understanding and generation, treating these tasks in isolation. This may result in limitations for generating images with complex prompts. For example, given the concept langle borangle, generating "langle borangle wearing its hat" without additional textual descriptions of its hat. We call this kind of generation \textbf{personalized attribute-reasoning generation}. To address the limitation, we present UniCTokens, a novel framework that effectively integrates personalized information into a unified vision language model (VLM) for understanding and generation. UniCTokens trains a set of unified concept tokens to leverage complementary semantics, boosting two personalized tasks. Moreover, we propose a progressive training strategy with three stages: understanding warm-up, bootstrapping generation from understanding, and deepening understanding from generation to enhance mutual benefits between both tasks. To quantitatively evaluate the unified VLM personalization, we present UnifyBench, the first benchmark for assessing concept understanding, concept generation, and attribute-reasoning generation. Experimental results on UnifyBench indicate that UniCTokens shows competitive performance compared to leading methods in concept understanding, concept generation, and achieving state-of-the-art results in personalized attribute-reasoning generation. Our research demonstrates that enhanced understanding improves generation, and the generation process can yield valuable insights into understanding. Our code and dataset will be released at: https://github.com/arctanxarc/UniCTokens{https://github.com/arctanxarc/UniCTokens}.

Beginning with text and images, generative AI has expanded to audio, video, computer code, and molecules. Yet, if generative AI is the answer, what is the question? We explore the foundations of generation as a distinct machine learning task with connections to prediction, compression, and decision-making. We survey five major generative model families: autoregressive models, variational autoencoders, normalizing flows, generative adversarial networks, and diffusion models. We then introduce a probabilistic framework that emphasizes the distinction between density estimation and generation. We review a game-theoretic framework with a two-player adversary-learner setup to study generation. We discuss post-training modifications that prepare generative models for deployment. We end by highlighting some important topics in socially responsible generation such as privacy, detection of AI-generated content, and copyright and IP. We adopt a task-first framing of generation, focusing on what generation is as a machine learning problem, rather than only on how models implement it.

Large Language Models (LLMs) have demonstrated a powerful ability for text generation. However, achieving optimal results with a given prompt or instruction can be challenging, especially for billion-sized models. Additionally, undesired behaviors such as toxicity or hallucinations can manifest. While much larger models (e.g., ChatGPT) may demonstrate strength in mitigating these issues, there is still no guarantee of complete prevention. In this work, we propose formalizing text generation as a future-constrained generation problem to minimize undesirable behaviors and enforce faithfulness to instructions. The estimation of future constraint satisfaction, accomplished using LLMs, guides the text generation process. Our extensive experiments demonstrate the effectiveness of the proposed approach across three distinct text generation tasks: keyword-constrained generation (Lin et al., 2020), toxicity reduction (Gehman et al., 2020), and factual correctness in question-answering (Gao et al., 2023).

A key component of creativity is associative reasoning: the ability to draw novel yet meaningful connections between concepts. We introduce CREATE, a benchmark designed to evaluate models' capacity for creative associative reasoning. CREATE requires models to generate sets of paths connecting concepts in a model's parametric knowledge. Paths should have high specificity (distinctiveness and closeness of the concept connection) and high diversity (dissimilarity from other paths), and models are scored more highly if they produce a larger set of strong, diverse paths. This task shares demands of real creativity tasks like hypothesis generation, including an extremely large search space, but enables collection of a sizable benchmark with objective answer grading. Evaluation of frontier models shows that the strongest models achieve higher creative utility than others, with the high multiplicity of answers and complexity of the search making benchmark saturation difficult to achieve. Furthermore, our results illustrate that thinking models are not always more effective on our task, even with high token budgets. Recent approaches for creative prompting give some but limited additional improvement. CREATE provides a sandbox for developing new methods to improve models' capacity for associative creativity.

This article presents a theoretical framework for adapting the Common Model of Cognition to large generative network models within the field of artificial intelligence. This can be accomplished by restructuring modules within the Common Model into shadow production systems that are peripheral to a central production system, which handles higher-level reasoning based on the shadow productions' output. Implementing this novel structure within the Common Model allows for a seamless connection between cognitive architectures and generative neural networks.

Theorem proving in natural mathematical language - the mixture of symbolic and natural language used by humans - plays a central role in mathematical advances and education, and tests aspects of reasoning that are core to intelligence. Yet it has remained underexplored with modern generative models. We study large-scale language models on two new generation tasks: suggesting the next step in a mathematical proof, and full proof generation. We develop NaturalProver, a language model that generates proofs by conditioning on background references (e.g. theorems and definitions that are either retrieved or human-provided), and optionally enforces their presence with constrained decoding. On theorems from the NaturalProofs benchmark, NaturalProver improves the quality of next-step suggestions and generated proofs over fine-tuned GPT-3, according to human evaluations from university-level mathematics students. NaturalProver is capable of proving some theorems that require short (2-6 step) proofs, and providing next-step suggestions that are rated as correct and useful over 40% of the time, which is to our knowledge the first demonstration of these capabilities using neural language models.

Recent years have witnessed significant progress in Unified Multimodal Models, yet a fundamental question remains: Does understanding truly inform generation? To investigate this, we introduce UniSandbox, a decoupled evaluation framework paired with controlled, synthetic datasets to avoid data leakage and enable detailed analysis. Our findings reveal a significant understanding-generation gap, which is mainly reflected in two key dimensions: reasoning generation and knowledge transfer. Specifically, for reasoning generation tasks, we observe that explicit Chain-of-Thought (CoT) in the understanding module effectively bridges the gap, and further demonstrate that a self-training approach can successfully internalize this ability, enabling implicit reasoning during generation. Additionally, for knowledge transfer tasks, we find that CoT assists the generative process by helping retrieve newly learned knowledge, and also discover that query-based architectures inherently exhibit latent CoT-like properties that affect this transfer. UniSandbox provides preliminary insights for designing future unified architectures and training strategies that truly bridge the gap between understanding and generation. Code and data are available at https://github.com/PKU-YuanGroup/UniSandBox

Code generation aims to understand the problem description and generate corresponding code snippets, where existing works generally decompose such complex tasks into intermediate steps by prompting strategies, such as Chain-of-Thought and its variants. While these studies have achieved some success, their effectiveness is highly dependent on the capabilities of advanced Large Language Models (LLMs) such as GPT-4, particularly in terms of API calls, which significantly limits their practical applicability. Consequently, how to enhance the code generation capabilities of small and medium-scale code LLMs without significantly increasing training costs is an appealing challenge. In this paper, we suggest that code comments are the natural logic pivot between natural language and code language and propose using comments to boost the code generation ability of code LLMs. Concretely, we propose MANGO (comMents As Natural loGic pivOts), including a comment contrastive training strategy and a corresponding logical comment decoding strategy. Experiments are performed on HumanEval and MBPP, utilizing StarCoder and WizardCoder as backbone models, and encompassing model parameter sizes between 3B and 7B. The results indicate that MANGO significantly improves the code pass rate based on the strong baselines. Meanwhile, the robustness of the logical comment decoding strategy is notably higher than the Chain-of-thoughts prompting. The code is publicly available at https://github.com/pppa2019/Mango.

"Theory figures" are a staple of theoretical visualization research. Common shapes such as Cartesian planes and flowcharts can be used not only to explain conceptual contributions, but to think through and refine the contribution itself. Yet, theory figures tend to be limited to a set of standard shapes, limiting the creative and expressive potential of visualization theory. In this work, we explore how the shapes used in theory figures afford different understandings and explanations of their underlying phenomena. We speculate on the value of visualizing theories using more expressive configurations, such as icebergs, horseshoes, M\"obius strips, and BLT sandwiches. By reflecting on figure-making's generative role in the practice of theorizing, we conclude that theory is, in fact, shapes.

Conditional story generation is significant in human-machine interaction, particularly in producing stories with complex plots. While Large language models (LLMs) perform well on multiple NLP tasks, including story generation, it is challenging to generate stories with both complex and creative plots. Existing methods often rely on detailed prompts to guide LLMs to meet target conditions, which inadvertently restrict the creative potential of the generated stories. We argue that leveraging information from exemplary human-written stories facilitates generating more diverse plotlines. Delving deeper into story details helps build complex and credible plots. In this paper, we propose a retrieval-auGmented stoRy generation framework with a fOrest of eVidEnce (GROVE) to enhance stories' complexity. We build a retrieval repository for target conditions to produce few-shot examples to prompt LLMs. Additionally, we design an ``asking-why'' prompting scheme that extracts a forest of evidence, providing compensation for the ambiguities that may occur in the generated story. This iterative process uncovers underlying story backgrounds. Finally, we select the most fitting chains of evidence from the evidence forest and integrate them into the generated story, thereby enhancing the narrative's complexity and credibility. Experimental results and numerous examples verify the effectiveness of our method.

We consider the task of data-to-text generation, which aims to create textual output from non-linguistic input. We focus on generating long-form text, i.e., documents with multiple paragraphs, and propose a neural model enhanced with a planning component responsible for organizing high-level information in a coherent and meaningful way. We infer latent plans sequentially with a structured variational model, while interleaving the steps of planning and generation. Text is generated by conditioning on previous variational decisions and previously generated text. Experiments on two data-to-text benchmarks (RotoWire and MLB) show that our model outperforms strong baselines and is sample efficient in the face of limited training data (e.g., a few hundred instances).

Traditional language model-based theorem proving assumes that by training on a sufficient amount of formal proof data, a model will learn to prove theorems. Our key observation is that a wealth of informal information that is not present in formal proofs can be useful for learning to prove theorems. For instance, humans think through steps of a proof, but this thought process is not visible in the resulting code. We present Lean-STaR, a framework for training language models to produce informal thoughts prior to each step of a proof, thereby boosting the model's theorem-proving capabilities. Lean-STaR uses retrospective ground-truth tactics to generate synthetic thoughts for training the language model. At inference time, the trained model directly generates the thoughts prior to the prediction of the tactics in each proof step. Building on the self-taught reasoner framework, we then apply expert iteration to further fine-tune the model on the correct proofs it samples and verifies using the Lean solver. Lean-STaR achieves state-of-the-art results on the miniF2F-test benchmark within the Lean theorem proving environment, significantly outperforming base models (43.4% rightarrow 46.3%, Pass@64). We also analyze the impact of the augmented thoughts on various aspects of the theorem proving process, providing insights into their effectiveness.