Daily Papers

Protein function prediction is a crucial task in bioinformatics, with significant implications for understanding biological processes and disease mechanisms. While the relationship between sequence and function has been extensively explored, translating protein structure to function continues to present substantial challenges. Various models, particularly, CNN and graph-based deep learning approaches that integrate structural and functional data, have been proposed to address these challenges. However, these methods often fall short in elucidating the functional significance of key residues essential for protein functionality, as they predominantly adopt a retrospective perspective, leading to suboptimal performance. Inspired by region proposal networks in computer vision, we introduce the Protein Region Proposal Network (ProteinRPN) for accurate protein function prediction. Specifically, the region proposal module component of ProteinRPN identifies potential functional regions (anchors) which are refined through the hierarchy-aware node drop pooling layer favoring nodes with defined secondary structures and spatial proximity. The representations of the predicted functional nodes are enriched using attention mechanisms and subsequently fed into a Graph Multiset Transformer, which is trained with supervised contrastive (SupCon) and InfoNCE losses on perturbed protein structures. Our model demonstrates significant improvements in predicting Gene Ontology (GO) terms, effectively localizing functional residues within protein structures. The proposed framework provides a robust, scalable solution for protein function annotation, advancing the understanding of protein structure-function relationships in computational biology.

E. T. Whittaker produced two papers in 1903 and 1904 that, although sometimes considered mere mathematical statements (Barrett, 1993), held important implications for physical theory. The Whittaker 1903 paper united electrostatic and gravitational attraction as resulting from longitudinal waves - waves whose wavefronts propagate parallel to their direction. The Whittaker 1904 paper showed that electromagnetic waves resulted from the interference of two such longitudinal waves or scalar potential functions. Although unexplored, the implications of these papers are profound: gravitational lensing, gravitational waves, the Aharonov-Bohm effect, the existence of a hyperspace above or behind normal space, the elimination of gravitational and point charge singularities, MOND, and the expansion of the universe. This last implication can be related to the recent finding that black holes with posited vacuum energy interior solutions alongside cosmological boundaries have a cosmological coupling constant of k=3, meaning that black holes gain mass-proportional to a3 in a parameterization equation within a Robertson-Walker cosmology and are a cosmological accelerated expansion species (Farrah et al., 2023). This expansion and many features of General Relativity can be explained by the mass-proportionality and preferred direction of the longitudinal waves within the two underlying non-local Whittaker potentials (Titleman, 2022). Whittaker potential theory also offers a simple explanation for expansion of the universe - it is produced as longitudinal motion within the Whittaker potentials only when dynamic electromagnetism is separate from time-static gravity in intergalactic space.

Large language model (LLM)-driven agents are emerging as a powerful new paradigm for solving complex problems. Despite the empirical success of these practices, a theoretical framework to understand and unify their macroscopic dynamics remains lacking. This Letter proposes a method based on the least action principle to estimate the underlying generative directionality of LLMs embedded within agents. By experimentally measuring the transition probabilities between LLM-generated states, we statistically discover a detailed balance in LLM-generated transitions, indicating that LLM generation may not be achieved by generally learning rule sets and strategies, but rather by implicitly learning a class of underlying potential functions that may transcend different LLM architectures and prompt templates. To our knowledge, this is the first discovery of a macroscopic physical law in LLM generative dynamics that does not depend on specific model details. This work is an attempt to establish a macroscopic dynamics theory of complex AI systems, aiming to elevate the study of AI agents from a collection of engineering practices to a science built on effective measurements that are predictable and quantifiable.

Neural populations exhibit latent dynamical structures that drive time-evolving spiking activities, motivating the search for models that capture both intrinsic network dynamics and external unobserved influences. In this work, we introduce LangevinFlow, a sequential Variational Auto-Encoder where the time evolution of latent variables is governed by the underdamped Langevin equation. Our approach incorporates physical priors -- such as inertia, damping, a learned potential function, and stochastic forces -- to represent both autonomous and non-autonomous processes in neural systems. Crucially, the potential function is parameterized as a network of locally coupled oscillators, biasing the model toward oscillatory and flow-like behaviors observed in biological neural populations. Our model features a recurrent encoder, a one-layer Transformer decoder, and Langevin dynamics in the latent space. Empirically, our method outperforms state-of-the-art baselines on synthetic neural populations generated by a Lorenz attractor, closely matching ground-truth firing rates. On the Neural Latents Benchmark (NLB), the model achieves superior held-out neuron likelihoods (bits per spike) and forward prediction accuracy across four challenging datasets. It also matches or surpasses alternative methods in decoding behavioral metrics such as hand velocity. Overall, this work introduces a flexible, physics-inspired, high-performing framework for modeling complex neural population dynamics and their unobserved influences.

Realistic 3D city generation is fundamental to a wide range of applications, including virtual reality and digital twins. However, most existing methods rely on training a single diffusion model, which limits their ability to generate personalized and boundless city-scale scenes. In this paper, we present Yo'City, a novel agentic framework that enables user-customized and infinitely expandable 3D city generation by leveraging the reasoning and compositional capabilities of off-the-shelf large models. Specifically, Yo'City first conceptualize the city through a top-down planning strategy that defines a hierarchical "City-District-Grid" structure. The Global Planner determines the overall layout and potential functional districts, while the Local Designer further refines each district with detailed grid-level descriptions. Subsequently, the grid-level 3D generation is achieved through a "produce-refine-evaluate" isometric image synthesis loop, followed by image-to-3D generation. To simulate continuous city evolution, Yo'City further introduces a user-interactive, relationship-guided expansion mechanism, which performs scene graph-based distance- and semantics-aware layout optimization, ensuring spatially coherent city growth. To comprehensively evaluate our method, we construct a diverse benchmark dataset and design six multi-dimensional metrics that assess generation quality from the perspectives of semantics, geometry, texture, and layout. Extensive experiments demonstrate that Yo'City consistently outperforms existing state-of-the-art methods across all evaluation aspects.

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with the evaluation of the intermediate states or transitions. To this end, the recently developed forward-looking GFlowNet reparameterizes the flow functions based on evaluating the energy of intermediate states. However, such an evaluation of intermediate energies may (i) be too expensive or impossible to evaluate and (ii) even provide misleading training signals under large energy fluctuations along the sequence of actions. To resolve this issue, we propose learning energy decompositions for GFlowNets (LED-GFN). Our main idea is to (i) decompose the energy of an object into learnable potential functions defined on state transitions and (ii) reparameterize the flow functions using the potential functions. In particular, to produce informative local credits, we propose to regularize the potential to change smoothly over the sequence of actions. It is also noteworthy that training GFlowNet with our learned potential can preserve the optimal policy. We empirically verify the superiority of LED-GFN in five problems including the generation of unstructured and maximum independent sets, molecular graphs, and RNA sequences.

In this paper, we deduce a Bochner-type identity for compact gradient Einstein-type manifolds with boundary. As consequence, we are able to show a rigidity result for Einstein-type manifolds assuming the parallel Ricci curvature condition. Moreover, we provide a condition on the norm of the gradient of the potential function in order to classify such structures.

Computing the optimal transport distance between statistical distributions is a fundamental task in machine learning. One remarkable recent advancement is entropic regularization and the Sinkhorn algorithm, which utilizes only matrix scaling and guarantees an approximated solution with near-linear runtime. Despite the success of the Sinkhorn algorithm, its runtime may still be slow due to the potentially large number of iterations needed for convergence. To achieve possibly super-exponential convergence, we present Sinkhorn-Newton-Sparse (SNS), an extension to the Sinkhorn algorithm, by introducing early stopping for the matrix scaling steps and a second stage featuring a Newton-type subroutine. Adopting the variational viewpoint that the Sinkhorn algorithm maximizes a concave Lyapunov potential, we offer the insight that the Hessian matrix of the potential function is approximately sparse. Sparsification of the Hessian results in a fast O(n^2) per-iteration complexity, the same as the Sinkhorn algorithm. In terms of total iteration count, we observe that the SNS algorithm converges orders of magnitude faster across a wide range of practical cases, including optimal transportation between empirical distributions and calculating the Wasserstein W_1, W_2 distance of discretized densities. The empirical performance is corroborated by a rigorous bound on the approximate sparsity of the Hessian matrix.

Learned sparse retrieval (LSR) is a family of neural retrieval methods that transform queries and documents into sparse weight vectors aligned with a vocabulary. While LSR approaches like Splade work well for short passages, it is unclear how well they handle longer documents. We investigate existing aggregation approaches for adapting LSR to longer documents and find that proximal scoring is crucial for LSR to handle long documents. To leverage this property, we proposed two adaptations of the Sequential Dependence Model (SDM) to LSR: ExactSDM and SoftSDM. ExactSDM assumes only exact query term dependence, while SoftSDM uses potential functions that model the dependence of query terms and their expansion terms (i.e., terms identified using a transformer's masked language modeling head). Experiments on the MSMARCO Document and TREC Robust04 datasets demonstrate that both ExactSDM and SoftSDM outperform existing LSR aggregation approaches for different document length constraints. Surprisingly, SoftSDM does not provide any performance benefits over ExactSDM. This suggests that soft proximity matching is not necessary for modeling term dependence in LSR. Overall, this study provides insights into handling long documents with LSR, proposing adaptations that improve its performance.

Numerous capability and safety techniques of Large Language Models (LLMs), including RLHF, automated red-teaming, prompt engineering, and infilling, can be cast as sampling from an unnormalized target distribution defined by a given reward or potential function over the full sequence. In this work, we leverage the rich toolkit of Sequential Monte Carlo (SMC) for these probabilistic inference problems. In particular, we use learned twist functions to estimate the expected future value of the potential at each timestep, which enables us to focus inference-time computation on promising partial sequences. We propose a novel contrastive method for learning the twist functions, and establish connections with the rich literature of soft reinforcement learning. As a complementary application of our twisted SMC framework, we present methods for evaluating the accuracy of language model inference techniques using novel bidirectional SMC bounds on the log partition function. These bounds can be used to estimate the KL divergence between the inference and target distributions in both directions. We apply our inference evaluation techniques to show that twisted SMC is effective for sampling undesirable outputs from a pretrained model (a useful component of harmlessness training and automated red-teaming), generating reviews with varied sentiment, and performing infilling tasks.

In nature, symmetry governs regularities, while symmetry breaking brings texture. In artificial neural networks, symmetry has been a central design principle to efficiently capture regularities in the world, but the role of symmetry breaking is not well understood. Here, we develop a theoretical framework to study the "geometry of learning dynamics" in neural networks, and reveal a key mechanism of explicit symmetry breaking behind the efficiency and stability of modern neural networks. To build this understanding, we model the discrete learning dynamics of gradient descent using a continuous-time Lagrangian formulation, in which the learning rule corresponds to the kinetic energy and the loss function corresponds to the potential energy. Then, we identify "kinetic symmetry breaking" (KSB), the condition when the kinetic energy explicitly breaks the symmetry of the potential function. We generalize Noether's theorem known in physics to take into account KSB and derive the resulting motion of the Noether charge: "Noether's Learning Dynamics" (NLD). Finally, we apply NLD to neural networks with normalization layers and reveal how KSB introduces a mechanism of "implicit adaptive optimization", establishing an analogy between learning dynamics induced by normalization layers and RMSProp. Overall, through the lens of Lagrangian mechanics, we have established a theoretical foundation to discover geometric design principles for the learning dynamics of neural networks.

This article deals with the following fractional (p,q)-Choquard equation with exponential growth of the form: $varepsilon^{ps}(-Delta)_{p}^{s}u+varepsilon^{qs}(-Delta)_q^su+ Z(x)(|u|^{p-2}u+|u|^{q-2}u)=varepsilon^{mu-N}[|x|^{-mu}*F(u)]f(u) in R^N, where s\in (0,1), \varepsilon>0 is a parameter, 2\leq p=N{s}<q, and 0<\mu<N. The nonlinear function f has an exponential growth at infinity and the continuous potential function Z satisfies suitable natural conditions. With the help of the Ljusternik-Schnirelmann category theory and variational methods, the multiplicity and concentration of positive solutions are obtained for \varepsilon>0$ small enough. In a certain sense, we generalize some previously known results.

Remote sensing image classification forms the foundation of various understanding tasks, serving a crucial function in remote sensing image interpretation. The recent advancements of Convolutional Neural Networks (CNNs) and Transformers have markedly enhanced classification accuracy. Nonetheless, remote sensing scene classification remains a significant challenge, especially given the complexity and diversity of remote sensing scenarios and the variability of spatiotemporal resolutions. The capacity for whole-image understanding can provide more precise semantic cues for scene discrimination. In this paper, we introduce RSMamba, a novel architecture for remote sensing image classification. RSMamba is based on the State Space Model (SSM) and incorporates an efficient, hardware-aware design known as the Mamba. It integrates the advantages of both a global receptive field and linear modeling complexity. To overcome the limitation of the vanilla Mamba, which can only model causal sequences and is not adaptable to two-dimensional image data, we propose a dynamic multi-path activation mechanism to augment Mamba's capacity to model non-causal data. Notably, RSMamba maintains the inherent modeling mechanism of the vanilla Mamba, yet exhibits superior performance across multiple remote sensing image classification datasets. This indicates that RSMamba holds significant potential to function as the backbone of future visual foundation models. The code will be available at https://github.com/KyanChen/RSMamba.

Recently, several multi-modal models have been developed for joint image and language understanding, which have demonstrated impressive chat abilities by utilizing advanced large language models (LLMs). The process of developing such models is straightforward yet effective. It involves pre-training an adaptation module to align the semantics of the vision encoder and language model, followed by fine-tuning on the instruction-following data. However, despite the success of this pipeline in image and language understanding, its effectiveness in joint video and language understanding has not been widely explored. In this paper, we aim to develop a novel multi-modal foundation model capable of perceiving video, image, and language within a general framework. To achieve this goal, we introduce Valley: Video Assistant with Large Language model Enhanced ability. Specifically, our proposed Valley model is designed with a simple projection module that bridges video, image, and language modalities, and is further unified with a multi-lingual LLM. We also collect multi-source vision-text pairs and adopt a spatio-temporal pooling strategy to obtain a unified vision encoding of video and image input for pre-training. Furthermore, we generate multi-task instruction-following video data, including multi-shot captions, long video descriptions, action recognition, causal relationship inference, etc. To obtain the instruction-following data, we design diverse rounds of task-oriented conversations between humans and videos, facilitated by ChatGPT. Qualitative examples demonstrate that our proposed model has the potential to function as a highly effective multilingual video assistant that can make complex video understanding scenarios easy. Code, data, and models will be available at https://github.com/RupertLuo/Valley.

While the recent advances in Multimodal Large Language Models (MLLMs) constitute a significant leap forward in the field, these models are predominantly confined to the realm of input-side multimodal comprehension, lacking the capacity for multimodal content generation. To fill this gap, we present GPT4Video, a unified multi-model framework that empowers Large Language Models (LLMs) with the capability of both video understanding and generation. Specifically, we develop an instruction-following-based approach integrated with the stable diffusion generative model, which has demonstrated to effectively and securely handle video generation scenarios. GPT4Video offers the following benefits: 1) It exhibits impressive capabilities in both video understanding and generation scenarios. For example, GPT4Video outperforms Valley by 11.8\% on the Video Question Answering task, and surpasses NExt-GPT by 2.3\% on the Text to Video generation task. 2) it endows the LLM/MLLM with video generation capabilities without requiring additional training parameters and can flexibly interface with a wide range of models to perform video generation. 3) it maintains a safe and healthy conversation not only in output-side but also the input side in an end-to-end manner. Qualitative and qualitative experiments demonstrate that GPT4Video holds the potential to function as a effective, safe and Humanoid-like video assistant that can handle both video understanding and generation scenarios.

Gradient inversion attacks can leak data privacy when clients share weight updates with the server in federated learning (FL). Existing studies mainly use L2 or cosine distance as the loss function for gradient matching in the attack. Our empirical investigation shows that the vulnerability ranking varies with the loss function used. Gradient norm, which is commonly used as a vulnerability proxy for gradient inversion attack, cannot explain this as it remains constant regardless of the loss function for gradient matching. In this paper, we propose a loss-aware vulnerability proxy (LAVP) for the first time. LAVP refers to either the maximum or minimum eigenvalue of the Hessian with respect to gradient matching loss at ground truth. This suggestion is based on our theoretical findings regarding the local optimization of the gradient inversion in proximity to the ground truth, which corresponds to the worst case attack scenario. We demonstrate the effectiveness of LAVP on various architectures and datasets, showing its consistent superiority over the gradient norm in capturing sample vulnerabilities. The performance of each proxy is measured in terms of Spearman's rank correlation with respect to several similarity scores. This work will contribute to enhancing FL security against any potential loss functions beyond L2 or cosine distance in the future.

The utilization of Large Language Models (LLMs) for the construction of AI systems has garnered significant attention across diverse fields. The extension of LLMs to the domain of fashion holds substantial commercial potential but also inherent challenges due to the intricate semantic interactions in fashion-related generation. To address this issue, we developed a hierarchical AI system called Fashion Matrix dedicated to editing photos by just talking. This system facilitates diverse prompt-driven tasks, encompassing garment or accessory replacement, recoloring, addition, and removal. Specifically, Fashion Matrix employs LLM as its foundational support and engages in iterative interactions with users. It employs a range of Semantic Segmentation Models (e.g., Grounded-SAM, MattingAnything, etc.) to delineate the specific editing masks based on user instructions. Subsequently, Visual Foundation Models (e.g., Stable Diffusion, ControlNet, etc.) are leveraged to generate edited images from text prompts and masks, thereby facilitating the automation of fashion editing processes. Experiments demonstrate the outstanding ability of Fashion Matrix to explores the collaborative potential of functionally diverse pre-trained models in the domain of fashion editing.

Generative Artificial Intelligence (AI) has rapidly advanced the field of computer vision by enabling machines to create and interpret visual data with unprecedented sophistication. This transformation builds upon a foundation of generative models to produce realistic images, videos, and 3D/4D content. Conventional generative models primarily focus on visual fidelity while often neglecting the physical plausibility of the generated content. This gap limits their effectiveness in applications that require adherence to real-world physical laws, such as robotics, autonomous systems, and scientific simulations. As generative models evolve to increasingly integrate physical realism and dynamic simulation, their potential to function as "world simulators" expands. Therefore, the field of physics-aware generation in computer vision is rapidly growing, calling for a comprehensive survey to provide a structured analysis of current efforts. To serve this purpose, the survey presents a systematic review, categorizing methods based on how they incorporate physical knowledge, either through explicit simulation or implicit learning. It also analyzes key paradigms, discusses evaluation protocols, and identifies future research directions. By offering a comprehensive overview, this survey aims to help future developments in physically grounded generation for computer vision. The reviewed papers are summarized at https://tinyurl.com/Physics-Aware-Generation.

The e-commerce platform has evolved rapidly due to its widespread popularity and convenience. Developing an e-commerce shopping assistant for customers is crucial to aiding them in quickly finding desired products and recommending precisely what they need. However, most previous shopping assistants face two main problems: (1) task-specificity, which necessitates the development of different models for various tasks, thereby increasing development costs and limiting effectiveness; and (2) poor generalization, where the trained model performs inadequately on up-to-date products. To resolve these issues, we employ Large Language Models (LLMs) to construct an omnipotent assistant, leveraging their adeptness at handling multiple tasks and their superior generalization capability. Nonetheless, LLMs lack inherent knowledge of e-commerce concepts. To address this, we create an instruction dataset comprising 65,000 samples and diverse tasks, termed as EshopInstruct. Through instruction tuning on our dataset, the assistant, named LLaSA, demonstrates the potential to function as an omnipotent assistant. Additionally, we propose various inference optimization strategies to enhance performance with limited inference resources. In the Amazon KDD Cup 2024 Challenge, our proposed method, LLaSA, achieved an overall ranking of 3rd place on ShopBench, including 57 tasks and approximately 20,000 questions, and we secured top-5 rankings in each track, especially in track4, where we achieved the best performance result among all student teams. Our extensive practices fully demonstrate that LLMs possess the great potential to be competent e-commerce shopping assistants.

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based tasks, but their direct adaptation to tasks involving protein structures remains a challenge. In contrast, structure-based methods leverage 3D structural information with graph neural networks and geometric pre-training methods show potential in function prediction tasks, but still suffers from the limited number of available structures. To bridge this gap, our study undertakes a comprehensive exploration of joint protein representation learning by integrating a state-of-the-art PLM (ESM-2) with distinct structure encoders (GVP, GearNet, CDConv). We introduce three representation fusion strategies and explore different pre-training techniques. Our method achieves significant improvements over existing sequence- and structure-based methods, setting new state-of-the-art for function annotation. This study underscores several important design choices for fusing protein sequence and structure information. Our implementation is available at https://github.com/DeepGraphLearning/ESM-GearNet.

Large language models (LLMs) have significantly advanced autonomous agents, particularly in zero-shot tool usage, also known as function calling. This research delves into enhancing the function-calling capabilities of LLMs by exploring different approaches, including prompt formats for integrating function descriptions, blending function-calling and instruction-following data, introducing a novel Decision Token for conditional prompts, leveraging chain-of-thought reasoning, and overcoming multilingual challenges with a translation pipeline. Our key findings and contributions are as follows: (1) Instruction-following data improves both function-calling accuracy and relevance detection. (2) The use of the newly proposed Decision Token, combined with synthetic non-function-call data, enhances relevance detection. (3) A tailored translation pipeline effectively overcomes multilingual limitations, demonstrating significant improvements in Traditional Chinese. These insights highlight the potential for improved function-calling capabilities and multilingual applications in LLMs.

Point cloud registration is an essential step for free-form blade reconstruction in industrial measurement. Nonetheless, measuring defects of the 3D acquisition system unavoidably result in noisy and incomplete point cloud data, which renders efficient and accurate registration challenging. In this paper, we propose a novel global registration method that is based on the minimum potential energy (MPE) method to address these problems. The basic strategy is that the objective function is defined as the minimum potential energy optimization function of the physical registration system. The function distributes more weight to the majority of inlier points and less weight to the noise and outliers, which essentially reduces the influence of perturbations in the mathematical formulation. We decompose the solution into a globally optimal approximation procedure and a fine registration process with the trimmed iterative closest point algorithm to boost convergence. The approximation procedure consists of two main steps. First, according to the construction of the force traction operator, we can simply compute the position of the potential energy minimum. Second, to find the MPE point, we propose a new theory that employs two flags to observe the status of the registration procedure. We demonstrate the performance of the proposed algorithm on four types of blades. The proposed method outperforms the other global methods in terms of both accuracy and noise resistance.

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT; an endeavor with many open questions and technical challenges. In this work, we present Grad DFT: a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange-correlation energy functionals. Grad DFT employs a pioneering parametrization of exchange-correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, Grad DFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.

The pursuit of automated scientific discovery has fueled progress from symbolic logic to modern AI, forging new frontiers in reasoning and pattern recognition. Transformers function as potential systems, where every possible relationship remains latent potentiality until tasks impose constraints, akin to measurement. Yet, refining their sampling requires more than probabilistic selection: solutions must conform to specific structures or rules, ensuring consistency and the invocation of general principles. We present Graph-PReFLexOR (Graph-based Preference-based Recursive Language Modeling for Exploratory Optimization of Reasoning), a framework that combines graph reasoning with symbolic abstraction to dynamically expand domain knowledge. Inspired by reinforcement learning, Graph-PReFLexOR defines reasoning as a structured mapping, where tasks yield knowledge graphs, abstract patterns, and ultimately, final answers. Inspired by category theory, it encodes concepts as nodes and their relationships as edges, supporting hierarchical inference and adaptive learning through isomorphic representations. Demonstrations include hypothesis generation, materials design, and creative reasoning, such as discovering relationships between mythological concepts like 'thin places' with materials science. We propose a 'knowledge garden growth' strategy that integrates insights across domains, promoting interdisciplinary connections. Results with a 3-billion-parameter Graph-PReFLexOR model show superior reasoning depth and adaptability, underscoring the potential for transparent, multidisciplinary AI-driven discovery. It lays the groundwork for general autonomous reasoning solutions.

Credit assignment, the process of attributing credit or blame to individual agents for their contributions to a team's success or failure, remains a fundamental challenge in multi-agent reinforcement learning (MARL), particularly in environments with sparse rewards. Commonly-used approaches such as value decomposition often lead to suboptimal policies in these settings, and designing dense reward functions that align with human intuition can be complex and labor-intensive. In this work, we propose a novel framework where a large language model (LLM) generates dense, agent-specific rewards based on a natural language description of the task and the overall team goal. By learning a potential-based reward function over multiple queries, our method reduces the impact of ranking errors while allowing the LLM to evaluate each agent's contribution to the overall task. Through extensive experiments, we demonstrate that our approach achieves faster convergence and higher policy returns compared to state-of-the-art MARL baselines.

Much of the recent discourse within the NLP research community has been centered around Large Language Models (LLMs), their functionality and potential -- yet not only do we not have a working definition of LLMs, but much of this discourse relies on claims and assumptions that are worth re-examining. This position paper contributes a definition of LLMs, explicates some of the assumptions made regarding their functionality, and outlines the existing evidence for and against them. We conclude with suggestions for research directions and their framing in future work.

Affordance grounding refers to the task of finding the area of an object with which one can interact. It is a fundamental but challenging task, as a successful solution requires the comprehensive understanding of a scene in multiple aspects including detection, localization, and recognition of objects with their parts, of geo-spatial configuration/layout of the scene, of 3D shapes and physics, as well as of the functionality and potential interaction of the objects and humans. Much of the knowledge is hidden and beyond the image content with the supervised labels from a limited training set. In this paper, we make an attempt to improve the generalization capability of the current affordance grounding by taking the advantage of the rich world, abstract, and human-object-interaction knowledge from pretrained large-scale vision language models. Under the AGD20K benchmark, our proposed model demonstrates a significant performance gain over the competing methods for in-the-wild object affordance grounding. We further demonstrate it can ground affordance for objects from random Internet images, even if both objects and actions are unseen during training. Project site: https://jasonqsy.github.io/AffordanceLLM/

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration iteration, but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Large language models have demonstrated impressive value in performing as autonomous agents when equipped with external tools and API calls. Nonetheless, effectively harnessing their potential for executing complex tasks crucially relies on enhancements in their function calling capabilities. This paper identifies a critical gap in existing function calling models, where performance varies significantly across benchmarks, often due to being misled by specific naming conventions. To address such an issue, we introduce Hammer, a novel family of foundation models specifically engineered for on-device function calling. Hammer employs an augmented dataset that enhances models' sensitivity to irrelevant functions and incorporates function masking techniques to minimize misleading. Our empirical evaluations reveal that Hammer not only outperforms larger models but also demonstrates robust generalization across diverse benchmarks, achieving sota results. Our open source contributions include a specialized dataset for irrelevance detection, a tuning framework for enhanced generalization, and the Hammer models, establishing a new standard for function calling performance.

Designing reward functions for efficiently guiding reinforcement learning (RL) agents toward specific behaviors is a complex task. This is challenging since it requires the identification of reward structures that are not sparse and that avoid inadvertently inducing undesirable behaviors. Naively modifying the reward structure to offer denser and more frequent feedback can lead to unintended outcomes and promote behaviors that are not aligned with the designer's intended goal. Although potential-based reward shaping is often suggested as a remedy, we systematically investigate settings where deploying it often significantly impairs performance. To address these issues, we introduce a new framework that uses a bi-level objective to learn behavior alignment reward functions. These functions integrate auxiliary rewards reflecting a designer's heuristics and domain knowledge with the environment's primary rewards. Our approach automatically determines the most effective way to blend these types of feedback, thereby enhancing robustness against heuristic reward misspecification. Remarkably, it can also adapt an agent's policy optimization process to mitigate suboptimalities resulting from limitations and biases inherent in the underlying RL algorithms. We evaluate our method's efficacy on a diverse set of tasks, from small-scale experiments to high-dimensional control challenges. We investigate heuristic auxiliary rewards of varying quality -- some of which are beneficial and others detrimental to the learning process. Our results show that our framework offers a robust and principled way to integrate designer-specified heuristics. It not only addresses key shortcomings of existing approaches but also consistently leads to high-performing solutions, even when given misaligned or poorly-specified auxiliary reward functions.

We introduce Functional Group-Aware Representations for Small Molecules (FARM), a novel foundation model designed to bridge the gap between SMILES, natural language, and molecular graphs. The key innovation of FARM lies in its functional group-aware tokenization, which incorporates functional group information directly into the representations. This strategic reduction in tokenization granularity in a way that is intentionally interfaced with key drivers of functional properties (i.e., functional groups) enhances the model's understanding of chemical language, expands the chemical lexicon, more effectively bridging SMILES and natural language, and ultimately advances the model's capacity to predict molecular properties. FARM also represents molecules from two perspectives: by using masked language modeling to capture atom-level features and by employing graph neural networks to encode the whole molecule topology. By leveraging contrastive learning, FARM aligns these two views of representations into a unified molecular embedding. We rigorously evaluate FARM on the MoleculeNet dataset, where it achieves state-of-the-art performance on 10 out of 12 tasks. These results highlight FARM's potential to improve molecular representation learning, with promising applications in drug discovery and pharmaceutical research.

Recent advancements in both representation learning and function learning have demonstrated substantial promise across diverse domains of artificial intelligence. However, the effective integration of these paradigms poses a significant challenge, particularly in cases where users must manually decide whether to apply a representation learning or function learning model based on dataset characteristics. To address this issue, we introduce MLP-KAN, a unified method designed to eliminate the need for manual model selection. By integrating Multi-Layer Perceptrons (MLPs) for representation learning and Kolmogorov-Arnold Networks (KANs) for function learning within a Mixture-of-Experts (MoE) architecture, MLP-KAN dynamically adapts to the specific characteristics of the task at hand, ensuring optimal performance. Embedded within a transformer-based framework, our work achieves remarkable results on four widely-used datasets across diverse domains. Extensive experimental evaluation demonstrates its superior versatility, delivering competitive performance across both deep representation and function learning tasks. These findings highlight the potential of MLP-KAN to simplify the model selection process, offering a comprehensive, adaptable solution across various domains. Our code and weights are available at https://github.com/DLYuanGod/MLP-KAN.

Code summarization is a critical task in natural language processing and software engineering, which aims to generate concise descriptions of source code. Recent advancements have improved the quality of these summaries, enhancing code readability and maintainability. However, the content of a repository or a class has not been considered in function code summarization. This study investigated the effectiveness of code summarization models beyond the function level, exploring the impact of class and repository contexts on the summary quality. The study involved revising benchmarks for evaluating models at class and repository levels, assessing baseline models, and evaluating LLMs with in-context learning to determine the enhancement of summary quality with additional context. The findings revealed that the fine-tuned state-of-the-art CodeT5+ base model excelled in code summarization, while incorporating few-shot learning and retrieved code chunks from RAG significantly enhanced the performance of LLMs in this task. Notably, the Deepseek Coder 1.3B and Starcoder2 15B models demonstrated substantial improvements in metrics such as BLEURT, METEOR, and BLEU-4 at both class and repository levels. Repository-level summarization exhibited promising potential but necessitates significant computational resources and gains from the inclusion of structured context. Lastly, we employed the recent SIDE code summarization metric in our evaluation. This study contributes to refining strategies for prompt engineering, few-shot learning, and RAG, addressing gaps in benchmarks for code summarization at various levels. Finally, we publish all study details, code, datasets, and results of evaluation in the GitHub repository available at https://github.com/kilimanj4r0/code-summarization-beyond-function-level.

Large Language Models (LLMs) have exhibited significant potential in performing diverse tasks, including the ability to call functions or use external tools to enhance their performance. While current research on function calling by LLMs primarily focuses on single-turn interactions, this paper addresses the overlooked necessity for LLMs to engage in multi-turn function calling--critical for handling compositional, real-world queries that require planning with functions but not only use functions. To facilitate this, we introduce an approach, BUTTON, which generates synthetic compositional instruction tuning data via bottom-up instruction construction and top-down trajectory generation. In the bottom-up phase, we generate simple atomic tasks based on real-world scenarios and build compositional tasks using heuristic strategies based on atomic tasks. Corresponding functions are then developed for these compositional tasks. The top-down phase features a multi-agent environment where interactions among simulated humans, assistants, and tools are utilized to gather multi-turn function calling trajectories. This approach ensures task compositionality and allows for effective function and trajectory generation by examining atomic tasks within compositional tasks. We produce a dataset BUTTONInstruct comprising 8k data points and demonstrate its effectiveness through extensive experiments across various LLMs.

Large language models (LLMs) have recently shown tremendous promise in serving as the backbone to agentic systems, as demonstrated by their performance in multi-faceted, challenging benchmarks like SWE-Bench and Agent-Bench. However, to realize the true potential of LLMs as autonomous agents, they must learn to identify, call, and interact with external tools and application program interfaces (APIs) to complete complex tasks. These tasks together are termed function calling. Endowing LLMs with function calling abilities leads to a myriad of advantages, such as access to current and domain-specific information in databases and knowledge sources, and the ability to outsource tasks that can be reliably performed by tools, e.g., a Python interpreter or calculator. While there has been significant progress in function calling with LLMs, there is still a dearth of open models that perform on par with proprietary LLMs like GPT, Claude, and Gemini. Therefore, in this work, we introduce the GRANITE-20B-FUNCTIONCALLING model under an Apache 2.0 license. The model is trained using a multi-task training approach on seven fundamental tasks encompassed in function calling, those being Nested Function Calling, Function Chaining, Parallel Functions, Function Name Detection, Parameter-Value Pair Detection, Next-Best Function, and Response Generation. We present a comprehensive evaluation on multiple out-of-domain datasets comparing GRANITE-20B-FUNCTIONCALLING to more than 15 other best proprietary and open models. GRANITE-20B-FUNCTIONCALLING provides the best performance among all open models on the Berkeley Function Calling Leaderboard and fourth overall. As a result of the diverse tasks and datasets used for training our model, we show that GRANITE-20B-FUNCTIONCALLING has better generalizability on multiple tasks in seven different evaluation datasets.

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

As one of the energy-efficient alternatives of conventional neural networks (CNNs), spiking neural networks (SNNs) have gained more and more interest recently. To train the deep models, some effective batch normalization (BN) techniques are proposed in SNNs. All these BNs are suggested to be used after the convolution layer as usually doing in CNNs. However, the spiking neuron is much more complex with the spatio-temporal dynamics. The regulated data flow after the BN layer will be disturbed again by the membrane potential updating operation before the firing function, i.e., the nonlinear activation. Therefore, we advocate adding another BN layer before the firing function to normalize the membrane potential again, called MPBN. To eliminate the induced time cost of MPBN, we also propose a training-inference-decoupled re-parameterization technique to fold the trained MPBN into the firing threshold. With the re-parameterization technique, the MPBN will not introduce any extra time burden in the inference. Furthermore, the MPBN can also adopt the element-wised form, while these BNs after the convolution layer can only use the channel-wised form. Experimental results show that the proposed MPBN performs well on both popular non-spiking static and neuromorphic datasets. Our code is open-sourced at https://github.com/yfguo91/MPBN{MPBN}.

Event cameras are novel vision sensors that output pixel-level brightness changes ("events") instead of traditional video frames. These asynchronous sensors offer several advantages over traditional cameras, such as, high temporal resolution, very high dynamic range, and no motion blur. To unlock the potential of such sensors, motion compensation methods have been recently proposed. We present a collection and taxonomy of twenty two objective functions to analyze event alignment in motion compensation approaches (Fig. 1). We call them Focus Loss Functions since they have strong connections with functions used in traditional shape-from-focus applications. The proposed loss functions allow bringing mature computer vision tools to the realm of event cameras. We compare the accuracy and runtime performance of all loss functions on a publicly available dataset, and conclude that the variance, the gradient and the Laplacian magnitudes are among the best loss functions. The applicability of the loss functions is shown on multiple tasks: rotational motion, depth and optical flow estimation. The proposed focus loss functions allow to unlock the outstanding properties of event cameras.

The advent of Large Language Models (LLMs) has paved the way for AI search engines, e.g., SearchGPT, showcasing a new paradigm in human-internet interaction. However, most current AI search engines are limited to text-only settings, neglecting the multimodal user queries and the text-image interleaved nature of website information. Recently, Large Multimodal Models (LMMs) have made impressive strides. Yet, whether they can function as AI search engines remains under-explored, leaving the potential of LMMs in multimodal search an open question. To this end, we first design a delicate pipeline, MMSearch-Engine, to empower any LMMs with multimodal search capabilities. On top of this, we introduce MMSearch, a comprehensive evaluation benchmark to assess the multimodal search performance of LMMs. The curated dataset contains 300 manually collected instances spanning 14 subfields, which involves no overlap with the current LMMs' training data, ensuring the correct answer can only be obtained within searching. By using MMSearch-Engine, the LMMs are evaluated by performing three individual tasks (requery, rerank, and summarization), and one challenging end-to-end task with a complete searching process. We conduct extensive experiments on closed-source and open-source LMMs. Among all tested models, GPT-4o with MMSearch-Engine achieves the best results, which surpasses the commercial product, Perplexity Pro, in the end-to-end task, demonstrating the effectiveness of our proposed pipeline. We further present error analysis to unveil current LMMs still struggle to fully grasp the multimodal search tasks, and conduct ablation study to indicate the potential of scaling test-time computation for AI search engine. We hope MMSearch may provide unique insights to guide the future development of multimodal AI search engine. Project Page: https://mmsearch.github.io

Certain forms of linguistic annotation, like part of speech and semantic tagging, can be automated with high accuracy. However, manual annotation is still necessary for complex pragmatic and discursive features that lack a direct mapping to lexical forms. This manual process is time-consuming and error-prone, limiting the scalability of function-to-form approaches in corpus linguistics. To address this, our study explores automating pragma-discursive corpus annotation using large language models (LLMs). We compare ChatGPT, the Bing chatbot, and a human coder in annotating apology components in English based on the local grammar framework. We find that the Bing chatbot outperformed ChatGPT, with accuracy approaching that of a human coder. These results suggest that AI can be successfully deployed to aid pragma-discursive corpus annotation, making the process more efficient and scalable. Keywords: linguistic annotation, function-to-form approaches, large language models, local grammar analysis, Bing chatbot, ChatGPT

Encrypted traffic classification (TC) methods must adapt to new protocols and extensions as well as to advancements in other machine learning fields. In this paper, we follow a transfer learning setup best known from computer vision. We first pretrain an embedding model on a complex task with a large number of classes and then transfer it to five well-known TC datasets. The pretraining task is recognition of SNI domains in encrypted QUIC traffic, which in itself is a problem for network monitoring due to the growing adoption of TLS Encrypted Client Hello. Our training pipeline -- featuring a disjoint class setup, ArcFace loss function, and a modern deep learning architecture -- aims to produce universal embeddings applicable across tasks. The proposed solution, based on nearest neighbors search in the embedding space, surpasses SOTA performance on four of the five TC datasets. A comparison with a baseline method utilizing raw packet sequences revealed unexpected findings with potential implications for the broader TC field. We published the model architecture, trained weights, and transfer learning experiments.

Recent advances in image-based 3D human shape estimation have been driven by the significant improvement in representation power afforded by deep neural networks. Although current approaches have demonstrated the potential in real world settings, they still fail to produce reconstructions with the level of detail often present in the input images. We argue that this limitation stems primarily form two conflicting requirements; accurate predictions require large context, but precise predictions require high resolution. Due to memory limitations in current hardware, previous approaches tend to take low resolution images as input to cover large spatial context, and produce less precise (or low resolution) 3D estimates as a result. We address this limitation by formulating a multi-level architecture that is end-to-end trainable. A coarse level observes the whole image at lower resolution and focuses on holistic reasoning. This provides context to an fine level which estimates highly detailed geometry by observing higher-resolution images. We demonstrate that our approach significantly outperforms existing state-of-the-art techniques on single image human shape reconstruction by fully leveraging 1k-resolution input images.

LLM-based agents have demonstrated great potential in generating and managing code within complex codebases. In this paper, we introduce WebGen-Bench, a novel benchmark designed to measure an LLM-based agent's ability to create multi-file website codebases from scratch. It contains diverse instructions for website generation, created through the combined efforts of human annotators and GPT-4o. These instructions span three major categories and thirteen minor categories, encompassing nearly all important types of web applications. To assess the quality of the generated websites, we use GPT-4o to generate test cases targeting each functionality described in the instructions, and then manually filter, adjust, and organize them to ensure accuracy, resulting in 647 test cases. Each test case specifies an operation to be performed on the website and the expected result after the operation. To automate testing and improve reproducibility, we employ a powerful web-navigation agent to execute tests on the generated websites and determine whether the observed responses align with the expected results. We evaluate three high-performance code-agent frameworks, Bolt.diy, OpenHands, and Aider, using multiple proprietary and open-source LLMs as engines. The best-performing combination, Bolt.diy powered by DeepSeek-R1, achieves only 27.8\% accuracy on the test cases, highlighting the challenging nature of our benchmark. Additionally, we construct WebGen-Instruct, a training set consisting of 6,667 website-generation instructions. Training Qwen2.5-Coder-32B-Instruct on Bolt.diy trajectories generated from a subset of this training set achieves an accuracy of 38.2\%, surpassing the performance of the best proprietary model.

Computers calculate transcendental functions by approximating them through the composition of a few limited-precision instructions. For example, an exponential can be calculated with a Taylor series. These approximation methods were developed over the centuries by mathematicians, who emphasized the attainability of arbitrary precision. Computers, however, operate on few limited precision types, such as the popular float32. In this study, we show that when aiming for limited precision, existing approximation methods can be outperformed by programs automatically discovered from scratch by a simple evolutionary algorithm. In particular, over real numbers, our method can approximate the exponential function reaching orders of magnitude more precision for a given number of operations when compared to previous approaches. More practically, over float32 numbers and constrained to less than 1 ULP of error, the same method attains a speedup over baselines by generating code that triggers better XLA/LLVM compilation paths. In other words, in both cases, evolution searched a vast space of possible programs, without knowledge of mathematics, to discover previously unknown optimized approximations to high precision, for the first time. We also give evidence that these results extend beyond the exponential. The ubiquity of transcendental functions suggests that our method has the potential to reduce the cost of scientific computing applications.

Recent advances in large language models (LLMs) highlight the importance of post training techniques for improving reasoning and mathematical ability. Group Relative Policy Optimization (GRPO) has shown promise in this domain by combining group relative advantage estimation, PPO style clipping, and KL regularization. However, its complexity raises the question of whether all components are necessary for fostering reasoning behaviors. We conduct a systematic analysis of GRPO and identify two key findings: (1) incorporating negative feedback is essential training solely on actions above a baseline limits learning; and (2) PPO style constraints, such as policy ratio clipping, are not required to improve mathematical reasoning or performance. Building on these insights, we propose REINFORCE with Group Relative Advantage (RGRA), a simplified variant that retains group relative advantage estimation but removes PPO style clipping and policy ratio terms. Experiments across standard mathematical benchmarks indicate that RGRA has the potential to achieve stronger performance than GRPO. Our results suggest that simpler REINFORCE based approaches can effectively enhance reasoning in LLMs, offering a more transparent and efficient alternative to GRPO.

Large Language Models (LLMs) have the potential to automate reward engineering by leveraging their broad domain knowledge across various tasks. However, they often need many iterations of trial-and-error to generate effective reward functions. This process is costly because evaluating every sampled reward function requires completing the full policy optimization process for each function. In this paper, we introduce an LLM-driven reward generation framework that is able to produce state-of-the-art policies on the challenging Bi-DexHands benchmark with 20x fewer reward function samples than the prior state-of-the-art work. Our key insight is that we reduce the problem of generating task-specific rewards to the problem of coarsely estimating task progress. Our two-step solution leverages the task domain knowledge and the code synthesis abilities of LLMs to author progress functions that estimate task progress from a given state. Then, we use this notion of progress to discretize states, and generate count-based intrinsic rewards using the low-dimensional state space. We show that the combination of LLM-generated progress functions and count-based intrinsic rewards is essential for our performance gains, while alternatives such as generic hash-based counts or using progress directly as a reward function fall short.

Recent Human-object interaction detection (HOID) methods highly require prior knowledge from VLMs to enhance the interaction recognition capabilities. The training strategies and model architectures for connecting the knowledge from VLMs to the HOI instance representations from the object detector are challenging, and the whole framework is complex for further development or application. On the other hand, the inherent reasoning abilities of MLLMs on human-object interaction detection are under-explored. Inspired by the recent success of training MLLMs with reinforcement learning (RL) methods, we propose HOI-R1 and first explore the potential of the language model on the HOID task without any additional detection modules. We introduce an HOI reasoning process and HOID reward functions to solve the HOID task by pure text. The results on the HICO-DET dataset show that HOI-R1 achieves 2x the accuracy of the baseline with great generalization ability. The source code is available at https://github.com/cjw2021/HOI-R1.

The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further improved by bridging the model from lower-fidelity datasets to high-fidelity ones. In this work, we analyze the challenge of this transfer learning problem within the CHGNet framework. We show that significant energy scale shifts and poor correlations between GGA and r^2SCAN pose challenges to cross-functional data transferability in uMLIPs. By benchmarking different transfer learning approaches on the MP-r^2SCAN dataset of 0.24 million structures, we demonstrate the importance of elemental energy referencing in the transfer learning of uMLIPs. By comparing the scaling law with and without the pre-training on a low-fidelity dataset, we show that significant data efficiency can still be achieved through transfer learning, even with a target dataset of sub-million structures. We highlight the importance of proper transfer learning and multi-fidelity learning in creating next-generation uMLIPs on high-fidelity data.

This paper addresses a multi-echelon inventory management problem with a complex network topology where deriving optimal ordering decisions is difficult. Deep reinforcement learning (DRL) has recently shown potential in solving such problems, while designing the neural networks in DRL remains a challenge. In order to address this, a DRL model is developed whose Q-network is based on radial basis functions. The approach can be more easily constructed compared to classic DRL models based on neural networks, thus alleviating the computational burden of hyperparameter tuning. Through a series of simulation experiments, the superior performance of this approach is demonstrated compared to the simple base-stock policy, producing a better policy in the multi-echelon system and competitive performance in the serial system where the base-stock policy is optimal. In addition, the approach outperforms current DRL approaches.

Galaxy clusters selected based on overdensities of galaxies in photometric surveys provide the largest cluster samples. Yet modeling the selection function of such samples is complicated by non-cluster members projected along the line of sight (projection effects) and the potential detection of unvirialized objects (contamination). We empirically constrain the magnitude of these effects by cross-matching galaxy clusters selected in the Dark Energy survey data with the \rdmpr, algorithm with significant detections in three South Pole Telescope surveys (SZ, pol-ECS, pol-500d). For matched clusters, we augment the \rdmpr,catalog by the SPT detection significance. For unmatched objects we use the SPT detection threshold as an upper limit on the SZe signature. Using a Bayesian population model applied to the collected multi-wavelength data, we explore various physically motivated models to describe the relationship between observed richness and halo mass. Our analysis reveals the limitations of a simple lognormal scatter model in describing the data. We rule out significant contamination by unvirialized objects at the high-richness end of the sample. While dedicated simulations offer a well-fitting calibration of projection effects, our findings suggest the presence of redshift-dependent trends that these simulations may not have captured. Our findings highlight that modeling the selection function of optically detected clusters remains a complicated challenge, requiring a combination of simulation and data-driven approaches.

Estimating the difficulty of multiple-choice questions would be great help for educators who must spend substantial time creating and piloting stimuli for their tests, and for learners who want to practice. Supervised approaches to difficulty estimation have yielded to date mixed results. In this contribution we leverage an aspect of generative large models which might be seen as a weakness when answering questions, namely their uncertainty, and exploit it towards exploring correlations between two different metrics of uncertainty, and the actual student response distribution. While we observe some present but weak correlations, we also discover that the models' behaviour is different in the case of correct vs wrong answers, and that correlations differ substantially according to the different question types which are included in our fine-grained, previously unused dataset of 451 questions from a Biopsychology course. In discussing our findings, we also suggest potential avenues to further leverage model uncertainty as an additional proxy for item difficulty.

A fairly reliable trend in deep reinforcement learning is that the performance scales with the number of parameters, provided a complimentary scaling in amount of training data. As the appetite for large models increases, it is imperative to address, sooner than later, the potential problem of running out of high-quality demonstrations. In this case, instead of collecting only new data via costly human demonstrations or risking a simulation-to-real transfer with uncertain effects, it would be beneficial to leverage vast amounts of readily-available low-quality data. Since classical control algorithms such as behavior cloning or temporal difference learning cannot be used on reward-free or action-free data out-of-the-box, this solution warrants novel training paradigms for continuous control. We propose a simple algorithm called Diffused Value Function (DVF), which learns a joint multi-step model of the environment-robot interaction dynamics using a diffusion model. This model can be efficiently learned from state sequences (i.e., without access to reward functions nor actions), and subsequently used to estimate the value of each action out-of-the-box. We show how DVF can be used to efficiently capture the state visitation measure for multiple controllers, and show promising qualitative and quantitative results on challenging robotics benchmarks.

We introduce UbiPhysio, a milestone framework that delivers fine-grained action description and feedback in natural language to support people's daily functioning, fitness, and rehabilitation activities. This expert-like capability assists users in properly executing actions and maintaining engagement in remote fitness and rehabilitation programs. Specifically, the proposed UbiPhysio framework comprises a fine-grained action descriptor and a knowledge retrieval-enhanced feedback module. The action descriptor translates action data, represented by a set of biomechanical movement features we designed based on clinical priors, into textual descriptions of action types and potential movement patterns. Building on physiotherapeutic domain knowledge, the feedback module provides clear and engaging expert feedback. We evaluated UbiPhysio's performance through extensive experiments with data from 104 diverse participants, collected in a home-like setting during 25 types of everyday activities and exercises. We assessed the quality of the language output under different tuning strategies using standard benchmarks. We conducted a user study to gather insights from clinical physiotherapists and potential users about our framework. Our initial tests show promise for deploying UbiPhysio in real-life settings without specialized devices.

Sparse computation offers a compelling solution for the inference of Large Language Models (LLMs) in low-resource scenarios by dynamically skipping the computation of inactive neurons. While traditional approaches focus on ReLU-based LLMs, leveraging zeros in activation values, we broaden the scope of sparse LLMs beyond zero activation values. We introduce a general method that defines neuron activation through neuron output magnitudes and a tailored magnitude threshold, demonstrating that non-ReLU LLMs also exhibit sparse activation. To find the most efficient activation function for sparse computation, we propose a systematic framework to examine the sparsity of LLMs from three aspects: the trade-off between sparsity and performance, the predictivity of sparsity, and the hardware affinity. We conduct thorough experiments on LLMs utilizing different activation functions, including ReLU, SwiGLU, ReGLU, and ReLU^2. The results indicate that models employing ReLU^2 excel across all three evaluation aspects, highlighting its potential as an efficient activation function for sparse LLMs. We will release the code to facilitate future research.

This article focuses on estimating relative transfer functions (RTFs) for beamforming applications. Traditional methods often assume that spectra are uncorrelated, an assumption that is often violated in practical scenarios due to factors such as time-domain windowing or the non-stationary nature of signals, as observed in speech. To overcome these limitations, we propose an RTF estimation technique that leverages spectral and spatial correlations through subspace analysis. Additionally, we derive Cram\'er--Rao bounds (CRBs) for the RTF estimation task, providing theoretical insights into the achievable estimation accuracy. These bounds reveal that channel estimation can be performed more accurately if the noise or the target signal exhibits spectral correlations. Experiments with both real and synthetic data show that our technique outperforms the narrowband maximum-likelihood estimator, known as covariance whitening (CW), when the target exhibits spectral correlations. Although the proposed algorithm generally achieves accuracy close to the theoretical bound, there is potential for further improvement, especially in scenarios with highly spectrally correlated noise. While channel estimation has various applications, we demonstrate the method using a minimum variance distortionless (MVDR) beamformer for multichannel speech enhancement. A free Python implementation is also provided.

Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their reliability for active learning, calibration, and out-of-distribution (OOD) detection. We address these challenges by developing Bayesian E(3) equivariant MLPs with iterative restratification of many-body message passing. Our approach introduces the joint energy-force negative log-likelihood (NLL_JEF) loss function, which explicitly models uncertainty in both energies and interatomic forces, yielding superior accuracy compared to conventional NLL losses. We systematically benchmark multiple Bayesian approaches, including deep ensembles with mean-variance estimation, stochastic weight averaging Gaussian, improved variational online Newton, and laplace approximation by evaluating their performance on uncertainty prediction, OOD detection, calibration, and active learning tasks. We further demonstrate that NLL_JEF facilitates efficient active learning by quantifying energy and force uncertainties. Using Bayesian active learning by disagreement (BALD), our framework outperforms random sampling and energy-uncertainty-based sampling. Our results demonstrate that Bayesian MLPs achieve competitive accuracy with state-of-the-art models while enabling uncertainty-guided active learning, OOD detection, and energy/forces calibration. This work establishes Bayesian equivariant neural networks as a powerful framework for developing uncertainty-aware MLPs for atomistic simulations at scale.

In this work, we introduce Boolformer, the first Transformer architecture trained to perform end-to-end symbolic regression of Boolean functions. First, we show that it can predict compact formulas for complex functions which were not seen during training, when provided a clean truth table. Then, we demonstrate its ability to find approximate expressions when provided incomplete and noisy observations. We evaluate the Boolformer on a broad set of real-world binary classification datasets, demonstrating its potential as an interpretable alternative to classic machine learning methods. Finally, we apply it to the widespread task of modelling the dynamics of gene regulatory networks. Using a recent benchmark, we show that Boolformer is competitive with state-of-the art genetic algorithms with a speedup of several orders of magnitude. Our code and models are available publicly.

We introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to Density Functional Theory (DFT), generalizability across diverse chemical spaces remains difficult. AceFF addresses this via a refined TensorNet2 architecture trained on a comprehensive dataset of drug-like compounds. This approach yields a force field that balances high-throughput inference speed with DFT-level accuracy. AceFF fully supports the essential medicinal chemistry elements (H, B, C, N, O, F, Si, P, S, Cl, Br, I) and is explicitly trained to handle charged states. Validation against rigorous benchmarks, including complex torsional energy scans, molecular dynamics trajectories, batched minimizations, and forces and anergy accuracy demonstrates that AceFF establishes a new state-of-the-art for organic molecules. The AceFF-2 model weights and inference code are available at https://huggingface.co/Acellera/AceFF-2.0.

User interface understanding with vision-language models has received much attention due to its potential for enabling next-generation software automation. However, existing UI datasets either only provide large-scale context-free element annotations or contextualized functional descriptions for elements at a much smaller scale. In this work, we propose the pipeline for automatically annotating UI elements with detailed functionality descriptions at scale. Specifically, we leverage large language models (LLMs) to infer element functionality by comparing the UI content changes before and after simulated interactions with specific UI elements. To improve annotation quality, we propose LLM-aided rejection and verification, eliminating invalid and incorrect annotations without human labor. We construct an -704k dataset using the proposed pipeline, featuring multi-resolution, multi-device screenshots, diverse data domains, and detailed functionality annotations that have never been provided by previous datasets. Human evaluation shows that the AutoGUI pipeline achieves annotation correctness comparable to trained human annotators. Extensive experimental results show that our -704k dataset remarkably enhances VLM's UI grounding capabilities, exhibits significant scaling effects, and outperforms existing web pre-training data types. We envision AutoGUI as a scalable pipeline for generating massive data to build GUI-oriented VLMs. AutoGUI dataset can be viewed at this anonymous URL: https://autogui-project.github.io/.

This paper presents a study on the feasibility of using large language models (LLM) for coding with low-resource and domain-specific programming languages that typically lack the amount of data required for effective LLM processing techniques. This study focuses on the econometric scripting language named hansl of the open-source software gretl and employs a proprietary LLM based on GPT-3.5. Our findings suggest that LLMs can be a useful tool for writing, understanding, improving, and documenting gretl code, which includes generating descriptive docstrings for functions and providing precise explanations for abstract and poorly documented econometric code. While the LLM showcased promoting docstring-to-code translation capability, we also identify some limitations, such as its inability to improve certain sections of code and to write accurate unit tests. This study is a step towards leveraging the power of LLMs to facilitate software development in low-resource programming languages and ultimately to lower barriers to entry for their adoption.

Large language models (LLMs), such as OpenAI's Codex, have demonstrated their potential to generate code from natural language descriptions across a wide range of programming tasks. Several benchmarks have recently emerged to evaluate the ability of LLMs to generate functionally correct code from natural language intent with respect to a set of hidden test cases. This has enabled the research community to identify significant and reproducible advancements in LLM capabilities. However, there is currently a lack of benchmark datasets for assessing the ability of LLMs to generate functionally correct code edits based on natural language descriptions of intended changes. This paper aims to address this gap by motivating the problem NL2Fix of translating natural language descriptions of code changes (namely bug fixes described in Issue reports in repositories) into correct code fixes. To this end, we introduce Defects4J-NL2Fix, a dataset of 283 Java programs from the popular Defects4J dataset augmented with high-level descriptions of bug fixes, and empirically evaluate the performance of several state-of-the-art LLMs for the this task. Results show that these LLMS together are capable of generating plausible fixes for 64.6% of the bugs, and the best LLM-based technique can achieve up to 21.20% top-1 and 35.68% top-5 accuracy on this benchmark.

Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)^{1-3} offer a computationally efficient alternative to density functional theory (DFT)^4 for PES modeling across the periodic table. However, their accuracy today is fundamentally constrained due to a reliance on DFT relaxation data.^{5,6} Here, we introduce MatPES, a foundational PES dataset comprising sim 400,000 structures carefully sampled from 281 million molecular dynamics snapshots that span 16 billion atomic environments. We demonstrate that UMLIPs trained on the modestly sized MatPES dataset can rival, or even outperform, prior models trained on much larger datasets across a broad range of equilibrium, near-equilibrium, and molecular dynamics property benchmarks. We also introduce the first high-fidelity PES dataset based on the revised regularized strongly constrained and appropriately normed (r^2SCAN) functional^7 with greatly improved descriptions of interatomic bonding. The open source MatPES initiative emphasizes the importance of data quality over quantity in materials science and enables broad community-driven advancements toward more reliable, generalizable, and efficient UMLIPs for large-scale materials discovery and design.

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet.

Elucidating the functional effect of missense variants is of crucial importance, yet challenging. To understand the impact of such variants, we fine-tuned the ESM2 protein language model to classify 20 protein features at amino acid resolution. We used the resulting models to: 1) identify protein features that are enriched in either pathogenic or benign missense variants, 2) compare the characteristics of proteins with reference or alternate alleles to understand how missense variants affect protein functionality. We show that our model can be used to reclassify some variants of unknown significance. We also demonstrate the usage of our models for understanding the potential effect of variants on protein features.

Automated Theorem Proving (ATP) faces challenges due to its complexity and computational demands. Recent work has explored using Large Language Models (LLMs) for ATP action selection, but these methods can be resource-intensive. This study introduces FEAS, an agent that enhances the COPRA in-context learning framework within Lean. FEAS refines prompt generation, response parsing, and incorporates domain-specific heuristics for functional equations. It introduces FunEq, a curated dataset of functional equation problems with varying difficulty. FEAS outperforms baselines on FunEq, particularly with the integration of domain-specific heuristics. The results demonstrate FEAS's effectiveness in generating and formalizing high-level proof strategies into Lean proofs, showcasing the potential of tailored approaches for specific ATP challenges.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

We pursue the development and application of the recently-introduced linear optimization method for determining the optimal linear and nonlinear parameters of Jastrow-Slater wave functions in a variational Monte Carlo framework. In this approach, the optimal parameters are found iteratively by diagonalizing the Hamiltonian matrix in the space spanned by the wave function and its first-order derivatives, making use of a strong zero-variance principle. We extend the method to optimize the exponents of the basis functions, simultaneously with all the other parameters, namely the Jastrow, configuration state function and orbital parameters. We show that the linear optimization method can be thought of as a so-called augmented Hessian approach, which helps explain the robustness of the method and permits us to extend it to minimize a linear combination of the energy and the energy variance. We apply the linear optimization method to obtain the complete ground-state potential energy curve of the C_2 molecule up to the dissociation limit, and discuss size consistency and broken spin-symmetry issues in quantum Monte Carlo calculations. We perform calculations of the first-row atoms and homonuclear diatomic molecules with fully optimized Jastrow-Slater wave functions, and we demonstrate that molecular well depths can be obtained with near chemical accuracy quite systematically at the diffusion Monte Carlo level for these systems.

Kolmogorov-Arnold Networks (KANs) have inspired numerous works exploring their applications across a wide range of scientific problems, with the potential to replace Multilayer Perceptrons (MLPs). While many KANs are designed using basis and polynomial functions, such as B-splines, ReLU-KAN utilizes a combination of ReLU functions to mimic the structure of B-splines and take advantage of ReLU's speed. However, ReLU-KAN is not built for multiple inputs, and its limitations stem from ReLU's handling of negative values, which can restrict feature extraction. To address these issues, we introduce Activation Function-Based Kolmogorov-Arnold Networks (AF-KAN), expanding ReLU-KAN with various activations and their function combinations. This novel KAN also incorporates parameter reduction methods, primarily attention mechanisms and data normalization, to enhance performance on image classification datasets. We explore different activation functions, function combinations, grid sizes, and spline orders to validate the effectiveness of AF-KAN and determine its optimal configuration. In the experiments, AF-KAN significantly outperforms MLP, ReLU-KAN, and other KANs with the same parameter count. It also remains competitive even when using fewer than 6 to 10 times the parameters while maintaining the same network structure. However, AF-KAN requires a longer training time and consumes more FLOPs. The repository for this work is available at https://github.com/hoangthangta/All-KAN.

In this paper, we introduce a novel approach for addressing the multi-objective optimization problem in large language model merging via black-box multi-objective optimization algorithms. The goal of model merging is to combine multiple models, each excelling in different tasks, into a single model that outperforms any of the individual source models. However, model merging faces two significant challenges: First, existing methods rely heavily on human knowledge or intuition. Second, it's difficult to obtain the great model merging configuration in limited evaluations. To address these challenges, we formalize model merging as a multi-objective optimization problem and propose an automated optimization approach named MM-MO. This method leverages multi-objective optimization algorithms to autonomously search for optimal merging configurations across various tasks, alleviating the need for human intervention. In MM-MO, a weak-to-strong method is employed to enhance the acquisition function, allowing previously evaluated superior configurations to guide the search for new ones. Meanwhile, Fisher information is applied to screen these configurations, increasing the possibility of identifying high-quality merging configuration. Additionally, we designed a sparsity metric as an additional optimization objective to enhance the model's generalization performance across different tasks. We conducted comprehensive experiments with other mainstream model merging methods, demonstrating that the proposed MM-MO algorithm is competitive and effective in achieving high-quality model merging.

In-context learning (ICL) has revolutionized the capabilities of transformer models in NLP. In our project, we extend the understanding of the mechanisms underpinning ICL by exploring whether transformers can learn from sequential, non-textual function class data distributions. We introduce a novel sliding window sequential function class and employ toy-sized transformers with a GPT-2 architecture to conduct our experiments. Our analysis indicates that these models can indeed leverage ICL when trained on non-textual sequential function classes. Additionally, our experiments with randomized y-label sequences highlights that transformers retain some ICL capabilities even when the label associations are obfuscated. We provide evidence that transformers can reason with and understand sequentiality encoded within function classes, as reflected by the effective learning of our proposed tasks. Our results also show that the performance deteriorated with increasing randomness in the labels, though not to the extent one might expect, implying a potential robustness of learned sequentiality against label noise. Future research may want to look into how previous explanations of transformers, such as induction heads and task vectors, relate to sequentiality in ICL in these toy examples. Our investigation lays the groundwork for further research into how transformers process and perceive sequential data.

The success of artificial neural networks (ANNs) hinges greatly on the judicious selection of an activation function, introducing non-linearity into network and enabling them to model sophisticated relationships in data. However, the search of activation functions has largely relied on empirical knowledge in the past, lacking theoretical guidance, which has hindered the identification of more effective activation functions. In this work, we offer a proper solution to such issue. Firstly, we theoretically demonstrate the existence of the worst activation function with boundary conditions (WAFBC) from the perspective of information entropy. Furthermore, inspired by the Taylor expansion form of information entropy functional, we propose the Entropy-based Activation Function Optimization (EAFO) methodology. EAFO methodology presents a novel perspective for designing static activation functions in deep neural networks and the potential of dynamically optimizing activation during iterative training. Utilizing EAFO methodology, we derive a novel activation function from ReLU, known as Correction Regularized ReLU (CRReLU). Experiments conducted with vision transformer and its variants on CIFAR-10, CIFAR-100 and ImageNet-1K datasets demonstrate the superiority of CRReLU over existing corrections of ReLU. Extensive empirical studies on task of large language model (LLM) fine-tuning, CRReLU exhibits superior performance compared to GELU, suggesting its broader potential for practical applications.

In this study, we examine the potential of one of the ``superexpressive'' networks in the context of learning neural functions for representing complex signals and performing machine learning downstream tasks. Our focus is on evaluating their performance on computer vision and scientific machine learning tasks including signal representation/inverse problems and solutions of partial differential equations. Through an empirical investigation in various benchmark tasks, we demonstrate that superexpressive networks, as proposed by [Zhang et al. NeurIPS, 2022], which employ a specialized network structure characterized by having an additional dimension, namely width, depth, and ``height'', can surpass recent implicit neural representations that use highly-specialized nonlinear activation functions.

The search for quantum spin liquids (QSL) and chemical doping in such materials to explore superconductivity have continuously attracted intense interest. Here, we report the discovery of a potential QSL candidate, pyrochlore-lattice beta-NaYbO2. Colorless and transparent NaYbO2 single crystals, layered alpha-NaYbO2 (~250 um on edge) and octahedral beta-NaYbO2 (~50 um on edge), were grown for the first time. Synchrotron X-ray single crystal diffraction unambiguously determined that the newfound beta-NaYbO2 belongs to the three-dimensional pyrochlore structure characterized by the R-3m space group, corroborated by synchrotron X-ray and neutron powder diffraction and pair distribution function. Magnetic measurements revealed no long-range magnetic order or spin glass behavior down to 0.4 K with a low boundary spin frustration factor of 17.5, suggesting a potential QSL ground state. Under high magnetic fields, the potential QSL state was broken and spins order. Our findings reveal that NaYbO2 is a fertile playground for studying novel quantum states.

Metamaterials with functional responses can exhibit varying properties under different conditions (e.g., wave-based responses or deformation-induced property variation). This work addresses the rapid inverse design of such metamaterials to meet target qualitative functional behaviors, a challenge due to its intractability and non-unique solutions. Unlike data-intensive and non-interpretable deep-learning-based methods, we propose the Random-forest-based Interpretable Generative Inverse Design (RIGID), a single-shot inverse design method for fast generation of metamaterial designs with on-demand functional behaviors. RIGID leverages the interpretability of a random forest-based "designrightarrowresponse" forward model, eliminating the need for a more complex "responserightarrowdesign" inverse model. Based on the likelihood of target satisfaction derived from the trained random forest, one can sample a desired number of design solutions using Markov chain Monte Carlo methods. We validate RIGID on acoustic and optical metamaterial design problems, each with fewer than 250 training samples. Compared to the genetic algorithm-based design generation approach, RIGID generates satisfactory solutions that cover a broader range of the design space, allowing for better consideration of additional figures of merit beyond target satisfaction. This work offers a new perspective on solving on-demand inverse design problems, showcasing the potential for incorporating interpretable machine learning into generative design under small data constraints.

We study hybrid search in text retrieval where lexical and semantic search are fused together with the intuition that the two are complementary in how they model relevance. In particular, we examine fusion by a convex combination (CC) of lexical and semantic scores, as well as the Reciprocal Rank Fusion (RRF) method, and identify their advantages and potential pitfalls. Contrary to existing studies, we find RRF to be sensitive to its parameters; that the learning of a CC fusion is generally agnostic to the choice of score normalization; that CC outperforms RRF in in-domain and out-of-domain settings; and finally, that CC is sample efficient, requiring only a small set of training examples to tune its only parameter to a target domain.

By pretraining on trillions of tokens, an LLM gains the capability of text generation. However, to enhance its utility and reduce potential harm, SFT and alignment are applied sequentially to the pretrained model. Due to the differing nature and objective functions of SFT and alignment, catastrophic forgetting has become a significant issue. To address this, we introduce Unified Fine-Tuning (UFT), which integrates SFT and alignment into a single training stage using the same objective and loss functions through an implicit reward function. Our experimental results demonstrate that UFT outperforms SFT on instruction-tuning data alone. Moreover, when combining instruction-tuning data with alignment data, UFT effectively prevents catastrophic forgetting across these two stages and shows a clear advantage over sequentially applying SFT and alignment. This is evident in the significant improvements observed in the ifeval task for instruction-following and the truthful-qa task for factuality. The proposed general fine-tuning framework UFT establishes an effective and efficient pretraining-UFT paradigm for LLM training.

Predicting gene function from its DNA sequence is a fundamental challenge in biology. Many deep learning models have been proposed to embed DNA sequences and predict their enzymatic function, leveraging information in public databases linking DNA sequences to an enzymatic function label. However, much of the scientific community's knowledge of biological function is not represented in these categorical labels, and is instead captured in unstructured text descriptions of mechanisms, reactions, and enzyme behavior. These descriptions are often captured alongside DNA sequences in biological databases, albeit in an unstructured manner. Deep learning of models predicting enzymatic function are likely to benefit from incorporating this multi-modal data encoding scientific knowledge of biological function. There is, however, no dataset designed for machine learning algorithms to leverage this multi-modal information. Here we propose a novel dataset and benchmark suite that enables the exploration and development of large multi-modal neural network models on gene DNA sequences and natural language descriptions of gene function. We present baseline performance on benchmarks for both unsupervised and supervised tasks that demonstrate the difficulty of this modeling objective, while demonstrating the potential benefit of incorporating multi-modal data types in function prediction compared to DNA sequences alone. Our dataset is at: https://hoarfrost-lab.github.io/BioTalk/.

In online reinforcement learning (RL), instead of employing standard structural assumptions on Markov decision processes (MDPs), using a certain coverage condition (original from offline RL) is enough to ensure sample-efficient guarantees (Xie et al. 2023). In this work, we focus on this new direction by digging more possible and general coverage conditions, and study the potential and the utility of them in efficient online RL. We identify more concepts, including the L^p variant of concentrability, the density ratio realizability, and trade-off on the partial/rest coverage condition, that can be also beneficial to sample-efficient online RL, achieving improved regret bound. Furthermore, if exploratory offline data are used, under our coverage conditions, both statistically and computationally efficient guarantees can be achieved for online RL. Besides, even though the MDP structure is given, e.g., linear MDP, we elucidate that, good coverage conditions are still beneficial to obtain faster regret bound beyond O(T) and even a logarithmic order regret. These results provide a good justification for the usage of general coverage conditions in efficient online RL.

While it is still unclear if agents with Artificial General Intelligence (AGI) could ever be built, we can already use mathematical models to investigate potential safety systems for these agents. We present an AGI safety layer that creates a special dedicated input terminal to support the iterative improvement of an AGI agent's utility function. The humans who switched on the agent can use this terminal to close any loopholes that are discovered in the utility function's encoding of agent goals and constraints, to direct the agent towards new goals, or to force the agent to switch itself off. An AGI agent may develop the emergent incentive to manipulate the above utility function improvement process, for example by deceiving, restraining, or even attacking the humans involved. The safety layer will partially, and sometimes fully, suppress this dangerous incentive. The first part of this paper generalizes earlier work on AGI emergency stop buttons. We aim to make the mathematical methods used to construct the layer more accessible, by applying them to an MDP model. We discuss two provable properties of the safety layer, and show ongoing work in mapping it to a Causal Influence Diagram (CID). In the second part, we develop full mathematical proofs, and show that the safety layer creates a type of bureaucratic blindness. We then present the design of a learning agent, a design that wraps the safety layer around either a known machine learning system, or a potential future AGI-level learning system. The resulting agent will satisfy the provable safety properties from the moment it is first switched on. Finally, we show how this agent can be mapped from its model to a real-life implementation. We review the methodological issues involved in this step, and discuss how these are typically resolved.

The change in data distribution over time, also known as concept drift, poses a significant challenge to the reliability of online learning methods. Existing methods typically require model retraining or drift detection, both of which demand high computational costs and are often unsuitable for real-time applications. To address these limitations, a lightweight, fast and efficient random vector functional-link network termed Lite-RVFL is proposed, capable of adapting to concept drift without drift detection and retraining. Lite-RVFL introduces a novel objective function that assigns weights exponentially increasing to new samples, thereby emphasizing recent data and enabling timely adaptation. Theoretical analysis confirms the feasibility of this objective function for drift adaptation, and an efficient incremental update rule is derived. Experimental results on a real-world safety assessment task validate the efficiency, effectiveness in adapting to drift, and potential to capture temporal patterns of Lite-RVFL. The source code is available at https://github.com/songqiaohu/Lite-RVFL.

Green's functions are a useful technique for interpreting atmospheric state responses to changes in the spatial pattern of sea surface temperature (SST). Here we train version 2 of the Ai2 Climate Emulator (ACE2) on reference historical SST simulations of the US Department of Energy's EAMv3 global atmosphere model. We compare how well the SST Green's functions generated by ACE2 match those of EAMv3, following the protocol of the Green's Function Model Intercomparison Project (GFMIP). The spatial patterns of top-of-atmosphere (TOA) radiative response from the individual GFMIP SST patch simulations are similar for ACE and the EAMv3 reference. The derived sensitivity of global net TOA radiation sensitivity to SST patch location is qualitatively similar in ACE as in EAMv3, but there are statistically significant discrepancies for some SST patches, especially over the subtropical northeast Pacific. These discrepancies may reflect insufficient diversity in the SST patterns sampled over the course of the EAMv3 AMIP simulation used for training ACE. Both ACE and EAMv3 Green's functions reconstruct the historical record of the global annual-mean TOA radiative flux from a reference EAMv3 AMIP simulation reasonably well. Notably, under our configuration and compute resources, ACE achieves these results approximately 100 times faster in wall-clock time compared to EAMv3, highlighting its potential as a powerful and efficient tool for tackling other computationally intensive problems in climate science.

Understanding the inner workings of neural networks is essential for enhancing model performance and interpretability. Current research predominantly focuses on examining the connection between individual neurons and the model's final predictions. Which suffers from challenges in interpreting the internal workings of the model, particularly when neurons encode multiple unrelated features. In this paper, we propose a novel framework that transitions the focus from analyzing individual neurons to investigating groups of neurons, shifting the emphasis from neuron-output relationships to functional interaction between neurons. Our automated framework, NeurFlow, first identifies core neurons and clusters them into groups based on shared functional relationships, enabling a more coherent and interpretable view of the network's internal processes. This approach facilitates the construction of a hierarchical circuit representing neuron interactions across layers, thus improving interpretability while reducing computational costs. Our extensive empirical studies validate the fidelity of our proposed NeurFlow. Additionally, we showcase its utility in practical applications such as image debugging and automatic concept labeling, thereby highlighting its potential to advance the field of neural network explainability.

Estimating causal effect using machine learning (ML) algorithms can help to relax functional form assumptions if used within appropriate frameworks. However, most of these frameworks assume settings with cross-sectional data, whereas researchers often have access to panel data, which in traditional methods helps to deal with unobserved heterogeneity between units. In this paper, we explore how we can adapt double/debiased machine learning (DML) (Chernozhukov et al., 2018) for panel data in the presence of unobserved heterogeneity. This adaptation is challenging because DML's cross-fitting procedure assumes independent data and the unobserved heterogeneity is not necessarily additively separable in settings with nonlinear observed confounding. We assess the performance of several intuitively appealing estimators in a variety of simulations. While we find violations of the cross-fitting assumptions to be largely inconsequential for the accuracy of the effect estimates, many of the considered methods fail to adequately account for the presence of unobserved heterogeneity. However, we find that using predictive models based on the correlated random effects approach (Mundlak, 1978) within DML leads to accurate coefficient estimates across settings, given a sample size that is large relative to the number of observed confounders. We also show that the influence of the unobserved heterogeneity on the observed confounders plays a significant role for the performance of most alternative methods.

Large pre-trained vision-language models such as CLIP provide compact and general-purpose representations of text and images that are demonstrably effective across multiple downstream zero-shot prediction tasks. However, owing to the nature of their training process, these models have the potential to 1) propagate or amplify societal biases in the training data and 2) learn to rely on spurious features. This paper proposes FairerCLIP, a general approach for making zero-shot predictions of CLIP more fair and robust to spurious correlations. We formulate the problem of jointly debiasing CLIP's image and text representations in reproducing kernel Hilbert spaces (RKHSs), which affords multiple benefits: 1) Flexibility: Unlike existing approaches, which are specialized to either learn with or without ground-truth labels, FairerCLIP is adaptable to learning in both scenarios. 2) Ease of Optimization: FairerCLIP lends itself to an iterative optimization involving closed-form solvers, which leads to 4times-10times faster training than the existing methods. 3) Sample Efficiency: Under sample-limited conditions, FairerCLIP significantly outperforms baselines when they fail entirely. And, 4) Performance: Empirically, FairerCLIP achieves appreciable accuracy gains on benchmark fairness and spurious correlation datasets over their respective baselines.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calculations. The model is a message-passing neural network that uses symmetry-adapted atomic orbital features from a low-cost quantum calculation to predict the energy of a molecule. OrbNet Denali is trained on a vast dataset of 2.3 million DFT calculations on molecules and geometries. This dataset covers the most common elements in bio- and organic chemistry (H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, I) as well as charged molecules. OrbNet Denali is demonstrated on several well-established benchmark datasets, and we find that it provides accuracy that is on par with modern DFT methods while offering a speedup of up to three orders of magnitude. For the GMTKN55 benchmark set, OrbNet Denali achieves WTMAD-1 and WTMAD-2 scores of 7.19 and 9.84, on par with modern DFT functionals. For several GMTKN55 subsets, which contain chemical problems that are not present in the training set, OrbNet Denali produces a mean absolute error comparable to those of DFT methods. For the Hutchison conformers benchmark set, OrbNet Denali has a median correlation coefficient of R^2=0.90 compared to the reference DLPNO-CCSD(T) calculation, and R^2=0.97 compared to the method used to generate the training data (wB97X-D3/def2-TZVP), exceeding the performance of any other method with a similar cost. Similarly, the model reaches chemical accuracy for non-covalent interactions in the S66x10 dataset. For torsional profiles, OrbNet Denali reproduces the torsion profiles of wB97X-D3/def2-TZVP with an average MAE of 0.12 kcal/mol for the potential energy surfaces of the diverse fragments in the TorsionNet500 dataset.

Annotated data has become the most important bottleneck in training accurate machine learning models, especially for areas that require domain expertise. A recent approach to deal with the above issue proposes using natural language explanations instead of labeling individual data points, thereby increasing human annotators' efficiency as well as decreasing costs substantially. This paper focuses on the task of turning these natural language descriptions into Python labeling functions by following a novel approach to semantic parsing with pre-trained text-to-text Transformers. In a series of experiments our approach achieves a new state of the art on the semantic parsing benchmark CoNaLa, surpassing the previous best approach by 3.7 BLEU points. Furthermore, on a manually constructed dataset of natural language descriptions-labeling functions pairs we achieve a BLEU of 0.39. Our approach can be regarded as a stepping stone towards models that are taught how to label in natural language, instead of being provided specific labeled samples. Our code, constructed dataset and models are available at https://github.com/ypapanik/t5-for-code-generation.

There is extensive current interest about electronic topology in correlated settings. In strongly correlated systems, contours of Green's function zeros may develop in frequency-momentum space, and their role in correlated topology has increasingly been recognized. However, whether and how the zeros contribute to electronic properties is a matter of uncertainty. Here we address the issue in an exactly solvable model for Mott insulator. We show that the Green's function zeros contribute to several physically measurable correlation functions, in a way that does not run into inconsistencies. In particular, the physical properties remain robust to chemical potential variations up to the Mott gap as it should be based on general considerations. Our work sets the stage for further understandings on the rich interplay among topology, symmetry and strong correlations.

Large-scale Protein Language Models (PLMs) have improved performance in protein prediction tasks, ranging from 3D structure prediction to various function predictions. In particular, AlphaFold, a ground-breaking AI system, could potentially reshape structural biology. However, the utility of the PLM module in AlphaFold, Evoformer, has not been explored beyond structure prediction. In this paper, we investigate the representation ability of three popular PLMs: ESM-1b (single sequence), MSA-Transformer (multiple sequence alignment) and Evoformer (structural), with a special focus on Evoformer. Specifically, we aim to answer the following key questions: (i) Does the Evoformer trained as part of AlphaFold produce representations amenable to predicting protein function? (ii) If yes, can Evoformer replace ESM-1b and MSA-Transformer? (ii) How much do these PLMs rely on evolution-related protein data? In this regard, are they complementary to each other? We compare these models by empirical study along with new insights and conclusions. All code and datasets for reproducibility are available at https://github.com/elttaes/Revisiting-PLMs.

Large language models (LLM) have recently shown the extraordinary ability to perform unseen tasks based on few-shot examples provided as text, also known as in-context learning (ICL). While recent works have attempted to understand the mechanisms driving ICL, few have explored training strategies that incentivize these models to generalize to multiple tasks. Multi-task learning (MTL) for generalist models is a promising direction that offers transfer learning potential, enabling large parameterized models to be trained from simpler, related tasks. In this work, we investigate the combination of MTL with ICL to build models that efficiently learn tasks while being robust to out-of-distribution examples. We propose several effective curriculum learning strategies that allow ICL models to achieve higher data efficiency and more stable convergence. Our experiments reveal that ICL models can effectively learn difficult tasks by training on progressively harder tasks while mixing in prior tasks, denoted as mixed curriculum in this work. Our code and models are available at https://github.com/harmonbhasin/curriculum_learning_icl .

Autoregressive language models are constrained by their inherently sequential nature, generating one token at a time. This paradigm limits inference speed and parallelism, especially during later stages of generation when the direction and semantics of text are relatively certain. In this work, we propose a novel framework that leverages the inherent knowledge of vanilla autoregressive language models about future tokens, combining techniques to realize this potential and enable simultaneous prediction of multiple subsequent tokens. Our approach introduces several key innovations: (1) a masked-input formulation where multiple future tokens are jointly predicted from a common prefix; (2) a gated LoRA formulation that preserves the original LLM's functionality, while equipping it for multi-token prediction; (3) a lightweight, learnable sampler module that generates coherent sequences from the predicted future tokens; (4) a set of auxiliary training losses, including a consistency loss, to enhance the coherence and accuracy of jointly generated tokens; and (5) a speculative generation strategy that expands tokens quadratically in the future while maintaining high fidelity. Our method achieves significant speedups through supervised fine-tuning on pretrained models. For example, it generates code and math nearly 5x faster, and improves general chat and knowledge tasks by almost 2.5x. These gains come without any loss in quality.

This work introduces TRON, a scalable session-based Transformer Recommender using Optimized Negative-sampling. Motivated by the scalability and performance limitations of prevailing models such as SASRec and GRU4Rec+, TRON integrates top-k negative sampling and listwise loss functions to enhance its recommendation accuracy. Evaluations on relevant large-scale e-commerce datasets show that TRON improves upon the recommendation quality of current methods while maintaining training speeds similar to SASRec. A live A/B test yielded an 18.14% increase in click-through rate over SASRec, highlighting the potential of TRON in practical settings. For further research, we provide access to our source code at https://github.com/otto-de/TRON and an anonymized dataset at https://github.com/otto-de/recsys-dataset.

Providing a model that achieves a strong predictive performance and is simultaneously interpretable by humans is one of the most difficult challenges in machine learning research due to the conflicting nature of these two objectives. To address this challenge, we propose a modification of the radial basis function neural network model by equipping its Gaussian kernel with a learnable precision matrix. We show that precious information is contained in the spectrum of the precision matrix that can be extracted once the training of the model is completed. In particular, the eigenvectors explain the directions of maximum sensitivity of the model revealing the active subspace and suggesting potential applications for supervised dimensionality reduction. At the same time, the eigenvectors highlight the relationship in terms of absolute variation between the input and the latent variables, thereby allowing us to extract a ranking of the input variables based on their importance to the prediction task enhancing the model interpretability. We conducted numerical experiments for regression, classification, and feature selection tasks, comparing our model against popular machine learning models, the state-of-the-art deep learning-based embedding feature selection techniques, and a transformer model for tabular data. Our results demonstrate that the proposed model does not only yield an attractive prediction performance compared to the competitors but also provides meaningful and interpretable results that potentially could assist the decision-making process in real-world applications. A PyTorch implementation of the model is available on GitHub at the following link. https://github.com/dannyzx/Gaussian-RBFNN

A central notion in practical and theoretical machine learning is that of a weak learner, classifiers that achieve better-than-random performance (on any given distribution over data), even by a small margin. Such weak learners form the practical basis for canonical machine learning methods such as boosting. In this work, we illustrate that prompt-based large language models can operate effectively as said weak learners. Specifically, we illustrate the use of a large language model (LLM) as a weak learner in a boosting algorithm applied to tabular data. We show that by providing (properly sampled according to the distribution of interest) text descriptions of tabular data samples, LLMs can produce a summary of the samples that serves as a template for classification and achieves the aim of acting as a weak learner on this task. We incorporate these models into a boosting approach, which in some settings can leverage the knowledge within the LLM to outperform traditional tree-based boosting. The model outperforms both few-shot learning and occasionally even more involved fine-tuning procedures, particularly for tasks involving small numbers of data points. The results illustrate the potential for prompt-based LLMs to function not just as few-shot learners themselves, but as components of larger machine learning pipelines.

Modeling spatiotemporal brain dynamics from high-dimensional data, such as functional Magnetic Resonance Imaging (fMRI), is a formidable task in neuroscience. Existing approaches for fMRI analysis utilize hand-crafted features, but the process of feature extraction risks losing essential information in fMRI scans. To address this challenge, we present SwiFT (Swin 4D fMRI Transformer), a Swin Transformer architecture that can learn brain dynamics directly from fMRI volumes in a memory and computation-efficient manner. SwiFT achieves this by implementing a 4D window multi-head self-attention mechanism and absolute positional embeddings. We evaluate SwiFT using multiple large-scale resting-state fMRI datasets, including the Human Connectome Project (HCP), Adolescent Brain Cognitive Development (ABCD), and UK Biobank (UKB) datasets, to predict sex, age, and cognitive intelligence. Our experimental outcomes reveal that SwiFT consistently outperforms recent state-of-the-art models. Furthermore, by leveraging its end-to-end learning capability, we show that contrastive loss-based self-supervised pre-training of SwiFT can enhance performance on downstream tasks. Additionally, we employ an explainable AI method to identify the brain regions associated with sex classification. To our knowledge, SwiFT is the first Swin Transformer architecture to process dimensional spatiotemporal brain functional data in an end-to-end fashion. Our work holds substantial potential in facilitating scalable learning of functional brain imaging in neuroscience research by reducing the hurdles associated with applying Transformer models to high-dimensional fMRI.

Pre-trained language models like ChatGPT have significantly improved code generation. As these models scale up, there is an increasing need for the output to handle more intricate tasks. Moreover, in bioinformatics, generating functional programs poses additional notable challenges due to the amount of domain knowledge, the need for complicated data operations, and intricate functional dependencies between the operations. Here, we present BioCoder, a benchmark developed to evaluate existing pre-trained models in generating bioinformatics code. In relation to function-code generation, BioCoder covers potential package dependencies, class declarations, and global variables. It incorporates 1026 functions and 1243 methods in Python and Java from GitHub and 253 examples from the Rosalind Project. BioCoder incorporates a fuzz-testing framework for evaluation, and we have applied it to evaluate many models including InCoder, CodeGen, CodeGen2, SantaCoder, StarCoder, StarCoder+, InstructCodeT5+, and ChatGPT. Our detailed analysis of these models emphasizes the importance of domain knowledge, pragmatic code generation, and contextual understanding. Our dataset, benchmark, Docker images, and scripts required for testing are all available at https://github.com/gersteinlab/biocoder.

A physically motivated equation that determines the number of electrons of a molecule is proposed based on chemical common sense. It shows that all molecules are entangled in the number of electrons and results in the fundamental assumption of molecular energy convexity that underpins molecular quantum mechanics. The proposed physical principle includes the molecular size consistency principle as a special case. Application of wavefunction theory to the principle shows that an individual molecule with a noninteger number of electrons is locally physical albeit locally unreal. The energy of a molecule is piecewise linear with respect to its continuous number of electrons. The continuity of the number of electrons allows the definition of an electronic chemical potential of a single molecule. A state function equivalent to the energy of a molecule can be defined using the chemical potential as a variable. The aforementioned physical principle can alternatively be expressed as a simple additivity with the new state function. The latter also shows that the quantum entanglement in the number of electrons can be viewed as all molecules sharing the same chemical potential.

LLMs have demonstrated significant potential in code generation tasks, achieving promising results at the function or statement level across various benchmarks. However, the complexities associated with creating code artifacts like classes, particularly within the context of real-world software repositories, remain underexplored. Prior research treats class-level generation as an isolated task, neglecting the intricate dependencies & interactions that characterize real-world software environments. To address this gap, we introduce RepoClassBench, a comprehensive benchmark designed to rigorously evaluate LLMs in generating complex, class-level code within real-world repositories. RepoClassBench includes "Natural Language to Class generation" tasks across Java, Python & C# from a selection of repositories. We ensure that each class in our dataset not only has cross-file dependencies within the repository but also includes corresponding test cases to verify its functionality. We find that current models struggle with the realistic challenges posed by our benchmark, primarily due to their limited exposure to relevant repository contexts. To address this shortcoming, we introduce Retrieve-Repotools-Reflect (RRR), a novel approach that equips LLMs with static analysis tools to iteratively navigate & reason about repository-level context in an agent-based framework. Our experiments demonstrate that RRR significantly outperforms existing baselines on RepoClassBench, showcasing its effectiveness across programming languages & under various settings. Our findings emphasize the critical need for code-generation benchmarks to incorporate repo-level dependencies to more accurately reflect the complexities of software development. Our work shows the benefits of leveraging specialized tools to enhance LLMs' understanding of repository context. We plan to make our dataset & evaluation harness public.

Large Language Models (LLMs) have shown significant potential in designing reward functions for Reinforcement Learning (RL) tasks. However, obtaining high-quality reward code often involves human intervention, numerous LLM queries, or repetitive RL training. To address these issues, we propose CARD, a LLM-driven Reward Design framework that iteratively generates and improves reward function code. Specifically, CARD includes a Coder that generates and verifies the code, while a Evaluator provides dynamic feedback to guide the Coder in improving the code, eliminating the need for human feedback. In addition to process feedback and trajectory feedback, we introduce Trajectory Preference Evaluation (TPE), which evaluates the current reward function based on trajectory preferences. If the code fails the TPE, the Evaluator provides preference feedback, avoiding RL training at every iteration and making the reward function better aligned with the task objective. Empirical results on Meta-World and ManiSkill2 demonstrate that our method achieves an effective balance between task performance and token efficiency, outperforming or matching the baselines across all tasks. On 10 out of 12 tasks, CARD shows better or comparable performance to policies trained with expert-designed rewards, and our method even surpasses the oracle on 3 tasks.

Owing to recent advancements, Large Language Models (LLMs) can now be deployed as agents for increasingly complex decision-making applications in areas including robotics, gaming, and API integration. However, reflecting past experiences in current decision-making processes, an innate human behavior, continues to pose significant challenges. Addressing this, we propose Retrieval-Augmented Planning (RAP) framework, designed to dynamically leverage past experiences corresponding to the current situation and context, thereby enhancing agents' planning capabilities. RAP distinguishes itself by being versatile: it excels in both text-only and multimodal environments, making it suitable for a wide range of tasks. Empirical evaluations demonstrate RAP's effectiveness, where it achieves SOTA performance in textual scenarios and notably enhances multimodal LLM agents' performance for embodied tasks. These results highlight RAP's potential in advancing the functionality and applicability of LLM agents in complex, real-world applications.

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years, a vast number of MLPs has been trained from scratch because learning additional data typically requires to train again on all data to not forget previously acquired knowledge. Additionally, most common structural descriptors of MLPs cannot represent efficiently a large number of different chemical elements. In this work, we tackle these problems by introducing element-embracing atom-centered symmetry functions (eeACSFs) which combine structural properties and element information from the periodic table. These eeACSFs are a key for our development of a lifelong machine learning potential (lMLP). Uncertainty quantification can be exploited to transgress a fixed, pre-trained MLP to arrive at a continuously adapting lMLP, because a predefined level of accuracy can be ensured. To extend the applicability of an lMLP to new systems, we apply continual learning strategies to enable autonomous and on-the-fly training on a continuous stream of new data. For the training of deep neural networks, we propose the continual resilient (CoRe) optimizer and incremental learning strategies relying on rehearsal of data, regularization of parameters, and the architecture of the model.

Chain-of-thoughts (CoT) requires large language models (LLMs) to generate intermediate steps before reaching the final answer, and has been proven effective to help LLMs solve complex reasoning tasks. However, the inner mechanism of CoT still remains largely unclear. In this paper, we empirically study the role of CoT tokens in LLMs on two compositional tasks: multi-digit multiplication and dynamic programming. While CoT is essential for solving these problems, we find that preserving only tokens that store intermediate results would achieve comparable performance. Furthermore, we observe that storing intermediate results in an alternative latent form will not affect model performance. We also randomly intervene some values in CoT, and notice that subsequent CoT tokens and the final answer would change correspondingly. These findings suggest that CoT tokens may function like variables in computer programs but with potential drawbacks like unintended shortcuts and computational complexity limits between tokens. The code and data are available at https://github.com/solitaryzero/CoTs_are_Variables.

In this paper, we introduce refined Direct Preference Optimization (rDPO), a method for improving the behavioral alignment of Large Language Models (LLMs) without the need for human-annotated data. The method involves creating synthetic data using self-critique prompting by a teacher LLM and then utilising a generalized DPO loss function to distil to a student LLM. The loss function incorporates an additional external reward model to improve the quality of synthetic data, making rDPO robust to potential noise in the synthetic dataset. rDPO is shown to be effective in a diverse set of behavioural alignment tasks, such as improved safety, robustness against role-playing, and reduced sycophancy. Code to be released at https://github.com/vicgalle/refined-dpo.

We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional theory and non-equilibrium Green's function, we assess how stacking configurations and material thickness impact important properties, such as density of states, potential barriers and conductivity. For monolayers, strong orbital hybridization with the metallic electrodes significantly alters the electronic characteristics, with the formation of states within the gap of the semiconducting 2D materials. Trilayers reveal the critical role of interlayer coupling, where the middle layer retains its intrinsic properties, thus influencing the overall conductivity. Our findings highlight the potential for customized multilayer designs to optimize electronic device performance based on two-dimensional materials.

This paper introduces an innovative approach to analyzing and improving multi-hop reasoning in AI systems by drawing inspiration from Hamiltonian mechanics. We propose a novel framework that maps reasoning chains in embedding spaces to Hamiltonian systems, allowing us to leverage powerful analytical tools from classical physics. Our method defines a Hamiltonian function that balances the progression of reasoning (kinetic energy) against the relevance to the question at hand (potential energy). Using this framework, we analyze a large dataset of reasoning chains from a multi-hop question-answering task, revealing intriguing patterns that distinguish valid from invalid reasoning. We show that valid reasoning chains have lower Hamiltonian energy and move in ways that make the best trade-off between getting more information and answering the right question. Furthermore, we demonstrate the application of this framework to steer the creation of more efficient reasoning algorithms within AI systems. Our results not only provide new insights into the nature of valid reasoning but also open up exciting possibilities for physics-inspired approaches to understanding and improving artificial intelligence.

The multilayer perceptron (MLP), a fundamental paradigm in current artificial intelligence, is widely applied in fields such as computer vision and natural language processing. However, the recently proposed Kolmogorov-Arnold Network (KAN), based on nonlinear additive connections, has been proven to achieve performance comparable to MLPs with significantly fewer parameters. Despite this potential, the use of a single activation function space results in reduced performance of KAN and related works across different tasks. To address this issue, we propose an activation space Selectable KAN (S-KAN). S-KAN employs an adaptive strategy to choose the possible activation mode for data at each feedforward KAN node. Our approach outperforms baseline methods in seven representative function fitting tasks and significantly surpasses MLP methods with the same level of parameters. Furthermore, we extend the structure of S-KAN and propose an activation space selectable Convolutional KAN (S-ConvKAN), which achieves leading results on four general image classification datasets. Our method mitigates the performance variability of the original KAN across different tasks and demonstrates through extensive experiments that feedforward KANs with selectable activations can achieve or even exceed the performance of MLP-based methods. This work contributes to the understanding of the data-centric design of new AI paradigms and provides a foundational reference for innovations in KAN-based network architectures.

Captum is a comprehensive library for model explainability in PyTorch, offering a range of methods from the interpretability literature to enhance users' understanding of PyTorch models. In this paper, we introduce new features in Captum that are specifically designed to analyze the behavior of generative language models. We provide an overview of the available functionalities and example applications of their potential for understanding learned associations within generative language models.

Diffusion models have demonstrated impressive abilities in generating photo-realistic and creative images. To offer more controllability for the generation process, existing studies, termed as early-constraint methods in this paper, leverage extra conditions and incorporate them into pre-trained diffusion models. Particularly, some of them adopt condition-specific modules to handle conditions separately, where they struggle to generalize across other conditions. Although follow-up studies present unified solutions to solve the generalization problem, they also require extra resources to implement, e.g., additional inputs or parameter optimization, where more flexible and efficient solutions are expected to perform steerable guided image synthesis. In this paper, we present an alternative paradigm, namely Late-Constraint Diffusion (LaCon), to simultaneously integrate various conditions into pre-trained diffusion models. Specifically, LaCon establishes an alignment between the external condition and the internal features of diffusion models, and utilizes the alignment to incorporate the target condition, guiding the sampling process to produce tailored results. Experimental results on COCO dataset illustrate the effectiveness and superior generalization capability of LaCon under various conditions and settings. Ablation studies investigate the functionalities of different components in LaCon, and illustrate its great potential to serve as an efficient solution to offer flexible controllability for diffusion models.

A domain wall (DW) which moves parallel to a magnetically compensated interface between an antiferromagnetic insulator (AFMI) and a two-dimensional (2D) metal can pump spin polarization into the metal. It is assumed that localized spins of a collinear AFMI interact with itinerant electrons through their exchange interaction on the interface. We employed the formalism of Keldysh Green's functions for electrons which experience potential and spin-orbit scattering on random impurities. This formalism allows a unified analysis of spin pumping, spin diffusion and spin relaxation effects on a 2D electron gas. It is shown that the pumping of a nonstaggered magnetization into the metal film takes place in the second order with respect to the interface exchange interaction. At sufficiently weak spin relaxation this pumping effect can be much stronger than the first-order effect of the Pauli magnetism which is produced by the small nonstaggered exchange field of the DW. It is shown that the pumped polarization is sensitive to the geometry of the electron's Fermi surface and increases when the wave vector of the staggered magnetization approaches the nesting vector of the Fermi surface. In a disordered diffusive electron gas the induced spin polarization follows the motion of the domain wall. It is distributed asymmetrically around the DW over a distance which can be much larger than the DW width.

Finding meaningful and accurate dense rewards is a fundamental task in the field of reinforcement learning (RL) that enables agents to explore environments more efficiently. In traditional RL settings, agents learn optimal policies through interactions with an environment guided by reward signals. However, when these signals are sparse, delayed, or poorly aligned with the intended task objectives, agents often struggle to learn effectively. Dense reward functions, which provide informative feedback at every step or state transition, offer a potential solution by shaping agent behavior and accelerating learning. Despite their benefits, poorly crafted reward functions can lead to unintended behaviors, reward hacking, or inefficient exploration. This problem is particularly acute in complex or high-dimensional environments where handcrafted rewards are difficult to specify and validate. To address this, recent research has explored a variety of approaches, including inverse reinforcement learning, reward modeling from human preferences, and self-supervised learning of intrinsic rewards. While these methods offer promising directions, they often involve trade-offs between generality, scalability, and alignment with human intent. This proposal explores several approaches to dealing with these unsolved problems and enhancing the effectiveness and reliability of dense reward construction in different RL applications.

Silicon nitride has emerged as a promising photonic platform for integrated single-photon sources, yet the microscopic origin of the recently observed bright quantum emissions remains unclear. Using hybrid density functional theory, we show that the negatively charged N_SiV_N center (NV^{-}) in the C_{1h} configuration exhibits a linearly polarized zero-phonon line (ZPL) at 2.46 eV, with a radiative lifetime of 9.01 ns and a high Debye-Waller (DW) factor of 33%. We further find that the C_{1h} configuration is prone to a pseudo-Jahn-Teller distortion, yielding two symmetrically equivalent defect structures that emit bright, linearly polarized ZPL at 1.80 eV with a lifetime of 10.17 ns and an increased DW factor of 41%. These nitrogen-vacancy-related defects explain the origins of visible quantum emissions, paving the way for deterministic and monolithically integrated silicon-nitride quantum photonics.

We propose a reinforcement learning (RL) framework that leverages multimodal data including historical stock prices, sentiment analysis, and topic embeddings from news articles, to optimize trading strategies for SP100 stocks. Building upon recent advancements in financial reinforcement learning, we aim to enhance the state space representation by integrating financial sentiment data from SEC filings and news headlines and refining the reward function to better align with portfolio performance metrics. Our methodology includes deep reinforcement learning with state tensors comprising price data, sentiment scores, and news embeddings, processed through advanced feature extraction models like CNNs and RNNs. By benchmarking against traditional portfolio optimization techniques and advanced strategies, we demonstrate the efficacy of our approach in delivering superior portfolio performance. Empirical results showcase the potential of our agent to outperform standard benchmarks, especially when utilizing combined data sources under profit-based reward functions.

Large language models (LLMs) have demonstrated exceptional performance in planning the use of various functional tools, such as calculators and retrievers, particularly in question-answering tasks. In this paper, we expand the definition of these tools, centering on conceptual tools within the context of dialogue systems. A conceptual tool specifies a cognitive concept that aids systematic or investigative thought. These conceptual tools play important roles in practice, such as multiple psychological or tutoring strategies being dynamically applied in a single turn to compose helpful responses. To further enhance the reasoning and planning capability of LLMs with these conceptual tools, we introduce a multi-persona collaboration framework: Think-Plan-Execute (TPE). This framework decouples the response generation process into three distinct roles: Thinker, Planner, and Executor. Specifically, the Thinker analyzes the internal status exhibited in the dialogue context, such as user emotions and preferences, to formulate a global guideline. The Planner then generates executable plans to call different conceptual tools (e.g., sources or strategies), while the Executor compiles all intermediate results into a coherent response. This structured approach not only enhances the explainability and controllability of responses but also reduces token redundancy. We demonstrate the effectiveness of TPE across various dialogue response generation tasks, including multi-source (FoCus) and multi-strategy interactions (CIMA and PsyQA). This reveals its potential to handle real-world dialogue interactions that require more complicated tool learning beyond just functional tools. The full code and data will be released for reproduction.

In contemporary distributed systems, logs are produced at an astounding rate, generating terabytes of data within mere seconds. These logs, containing pivotal details like system metrics, user actions, and diverse events, are foundational to the system's consistent and accurate operations. Precise log ordering becomes indispensable to avert potential ambiguities and discordances in system functionalities. Apache Kafka, a prevalent distributed message queue, offers significant solutions to various distributed log processing challenges. However, it presents an inherent limitation while Kafka ensures the in-order delivery of messages within a single partition to the consumer, it falls short in guaranteeing a global order for messages spanning multiple partitions. This research delves into innovative methodologies to achieve global ordering of messages within a Kafka topic, aiming to bolster the integrity and consistency of log processing in distributed systems. Our code is available on GitHub.

Our aim is to contribute to quantum field theory (QFT) formalisms useful for descriptions of short time phenomena, dominant especially in heavy ion collisions. We formulate out-of-equilibrium QFT within the finite-time-path formalism (FTP) and renormalization theory (RT). The potential conflict of FTP and RT is investigated in g phi^3 QFT, by using the retarded/advanced (R/A) basis of Green functions and dimensional renormalization (DR). For example, vertices immediately after (in time) divergent self-energy loops do not conserve energy, as integrals diverge. We "repair" them, while keeping d<4, to obtain energy conservation at those vertices. Already in the S-matrix theory, the renormalized, finite part of Feynman self-energy Sigma_{F}(p_0) does not vanish when |p_0|rightarrowinfty and cannot be split to retarded and advanced parts. In the Glaser--Epstein approach, the causality is repaired in the composite object G_F(p_0)Sigma_{F}(p_0). In the FTP approach, after repairing the vertices, the corresponding composite objects are G_R(p_0)Sigma_{R}(p_0) and Sigma_{A}(p_0)G_A(p_0). In the limit drightarrow 4, one obtains causal QFT. The tadpole contribution splits into diverging and finite parts. The diverging, constant component is eliminated by the renormalization condition langle 0|phi|0rangle =0 of the S-matrix theory. The finite, oscillating energy-nonconserving tadpole contributions vanish in the limit trightarrow infty .

Current face anonymization techniques often depend on identity loss calculated by face recognition models, which can be inaccurate and unreliable. Additionally, many methods require supplementary data such as facial landmarks and masks to guide the synthesis process. In contrast, our approach uses diffusion models with only a reconstruction loss, eliminating the need for facial landmarks or masks while still producing images with intricate, fine-grained details. We validated our results on two public benchmarks through both quantitative and qualitative evaluations. Our model achieves state-of-the-art performance in three key areas: identity anonymization, facial attribute preservation, and image quality. Beyond its primary function of anonymization, our model can also perform face swapping tasks by incorporating an additional facial image as input, demonstrating its versatility and potential for diverse applications. Our code and models are available at https://github.com/hanweikung/face_anon_simple .

Ensuring safety and driving consistency is a significant challenge for autonomous vehicles operating in partially observed environments. This work introduces a consistent parallel trajectory optimization (CPTO) approach to enable safe and consistent driving in dense obstacle environments with perception uncertainties. Utilizing discrete-time barrier function theory, we develop a consensus safety barrier module that ensures reliable safety coverage within the spatiotemporal trajectory space across potential obstacle configurations. Following this, a bi-convex parallel trajectory optimization problem is derived that facilitates decomposition into a series of low-dimensional quadratic programming problems to accelerate computation. By leveraging the consensus alternating direction method of multipliers (ADMM) for parallel optimization, each generated candidate trajectory corresponds to a possible environment configuration while sharing a common consensus trajectory segment. This ensures driving safety and consistency when executing the consensus trajectory segment for the ego vehicle in real time. We validate our CPTO framework through extensive comparisons with state-of-the-art baselines across multiple driving tasks in partially observable environments. Our results demonstrate improved safety and consistency using both synthetic and real-world traffic datasets.

Generative models in function spaces, situated at the intersection of generative modeling and operator learning, are attracting increasing attention due to their immense potential in diverse scientific and engineering applications. While functional generative models are theoretically domain- and discretization-agnostic, current implementations heavily rely on the Fourier Neural Operator (FNO), limiting their applicability to regular grids and rectangular domains. To overcome these critical limitations, we introduce the Mesh-Informed Neural Operator (MINO). By leveraging graph neural operators and cross-attention mechanisms, MINO offers a principled, domain- and discretization-agnostic backbone for generative modeling in function spaces. This advancement significantly expands the scope of such models to more diverse applications in generative, inverse, and regression tasks. Furthermore, MINO provides a unified perspective on integrating neural operators with general advanced deep learning architectures. Finally, we introduce a suite of standardized evaluation metrics that enable objective comparison of functional generative models, addressing another critical gap in the field.

In this paper, we present SCOREQ, a novel approach for speech quality prediction. SCOREQ is a triplet loss function for contrastive regression that addresses the domain generalisation shortcoming exhibited by state of the art no-reference speech quality metrics. In the paper we: (i) illustrate the problem of L2 loss training failing at capturing the continuous nature of the mean opinion score (MOS) labels; (ii) demonstrate the lack of generalisation through a benchmarking evaluation across several speech domains; (iii) outline our approach and explore the impact of the architectural design decisions through incremental evaluation; (iv) evaluate the final model against state of the art models for a wide variety of data and domains. The results show that the lack of generalisation observed in state of the art speech quality metrics is addressed by SCOREQ. We conclude that using a triplet loss function for contrastive regression improves generalisation for speech quality prediction models but also has potential utility across a wide range of applications using regression-based predictive models.

Despite being the standard loss function to train multi-class neural networks, the log-softmax has two potential limitations. First, it involves computations that scale linearly with the number of output classes, which can restrict the size of problems we are able to tackle with current hardware. Second, it remains unclear how close it matches the task loss such as the top-k error rate or other non-differentiable evaluation metrics which we aim to optimize ultimately. In this paper, we introduce an alternative classification loss function, the Z-loss, which is designed to address these two issues. Unlike the log-softmax, it has the desirable property of belonging to the spherical loss family (Vincent et al., 2015), a class of loss functions for which training can be performed very efficiently with a complexity independent of the number of output classes. We show experimentally that it significantly outperforms the other spherical loss functions previously investigated. Furthermore, we show on a word language modeling task that it also outperforms the log-softmax with respect to certain ranking scores, such as top-k scores, suggesting that the Z-loss has the flexibility to better match the task loss. These qualities thus makes the Z-loss an appealing candidate to train very efficiently large output networks such as word-language models or other extreme classification problems. On the One Billion Word (Chelba et al., 2014) dataset, we are able to train a model with the Z-loss 40 times faster than the log-softmax and more than 4 times faster than the hierarchical softmax.