As Computer-Use Agents (CUAs) proliferate and grow increasingly capable, evaluation has become more challenging: static, manually curated benchmarks are narrow in domain, contamination-prone, and environment-heavy, and they diverge substantially from user-driven, real-world evaluation. We present Computer Agent Arena, an open-source platform for head-to-head CUA evaluation and a dynamic methodology that converts human preferences into structured feedback in realistic environments. The system (i) simulates real-world computer use via cloud-hosted, diverse, and dynamic environment initializations and customizations; (ii) ensures authentic, fair comparison by faithfully reproducing open-source CUAs and executing anonymously in matched, controlled environments; and (iii) extends evaluation beyond pairwise preference and correctness to capability- and behavior-oriented signals. Across 2,201 high-quality votes over 12 agents—spanning multi-app interactions, ambiguous instructions, and open-ended queries—we observe striking ranking reversals relative to static benchmarks. Further analysis shows that overall correctness mainly drives human preference; beyond that, agent-human interaction and self-correction boost user preference, even when overall task completion is comparable. Our error analysis reveals agent behavior errors, such as long-horizon memory and fine-grained action failures that static benchmarks fail to evaluate. We also contrast pure GUI agents with universal digital agents capable of tool use and coding, and discuss the trade-offs of these different design philosophies. We open source the full platform, collected dataset, and code of Computer Agent Arena to support future research on the evaluation and development of CUA.
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Deep Learning · Generative Models and Autoencoders
Learning population dynamics involves recovering the underlying process that governs particle evolution, given evolutionary snapshots of samples at discrete time points. Recent methods frame this as an energy minimization problem in probability space and leverage the celebrated JKO scheme for efficient time discretization. In this work, we introduce ``iJKOnet``, an approach that combines the JKO framework with inverse optimization techniques to learn population dynamics. Our method relies on a conventional *end-to-end* adversarial training procedure and does not require restrictive architectural choices, e.g., input-convex neural networks. We establish theoretical guarantees for our methodology and demonstrate improved performance over prior JKO-based methods.
Applications · Everything Else
The automation of analog integrated circuit (IC) design remains a longstanding challenge, primarily due to the intricate interdependencies among physical layout, parasitic effects, and circuit-level performance. These interactions impose complex constraints that are difficult to accurately capture and optimize using conventional design methodologies. Although recent advances in machine learning (ML) have shown promise in automating specific stages of the analog design flow, the development of holistic, end-to-end frameworks that integrate these stages and iteratively refine layouts using post-layout, parasitic-aware performance feedback is still in its early stages. Furthermore, progress in this direction is hindered by the limited availability of open, high-quality datasets tailored to the analog domain, restricting both the benchmarking and the generalizability of ML-based techniques. To address these limitations, we present OSIRIS, a scalable dataset generation pipeline for analog IC design. OSIRIS systematically explores the design space of analog circuits while producing comprehensive performance metrics and metadata, thereby enabling ML-driven research in electronic design automation (EDA). In addition, we release a dataset consisting of 87,100 circuit variations generated with OSIRIS, accompanied by a reinforcement learning (RL)–based baseline method that exploits OSIRIS for analog design optimization.
Deep Learning · Algorithms
Optimizing deep learning algorithms currently requires slow, manual derivation, potentially leaving much performance untapped. Methods like FlashAttention have achieved a x6 performance improvement over native PyTorch by avoiding unnecessary data transfers, but required three iterations over three years to be developed. Automated compiled methods have consistently lagged behind. This paper extends Neural Circuit Diagrams for deep learning models to consider resource usage and the distribution of tasks across a GPU hierarchy. We show how diagrams can use simple relabellings to derive high-level streaming and tiling optimization strategies along with performance models. We show how this high-level performance model allows the effects of quantization and multi-level GPU hierarchies to be readily considered. We develop a methodology for representing intermediate-level pseudocode with diagrams, allowing hardware-aware algorithms to be derived step-by-step. Finally, we show how our methodology can be used to better understand existing techniques like FlashAttention. This work uses a theoretical framework to link assumptions about GPU behaviour to claims about performance. We aim to lay the groundwork for a scientific approach to GPU optimization where experiments can address clear hypotheses rather than post-hoc rationalizations.
Deep Learning · Attention Mechanisms
Transformer-based deep learning methods have emerged as the standard approach to model diverse data such as sequences, images, and graphs. These methods rely on self-attention, which treats data as an unordered set of elements. This ignores the neighborhood structure or graph topology of the data and requires the use of inductive biases, such as position embeddings in sequences and images, and random walks in graphs, to incorporate topology. However, developing bespoke inductive biases for each task requires significant effort and can also introduce side-effects hindering generalization. In this work, we introduce Chimera, a unified model that directly incorporates the data topology in a principled way, obviating the need for domain-specific biases. Central to Chimera is the observation that state-space models---which naturally do not require position embeddings---can be generalized to capture any general graph topology. Our experiments demonstrate the versatility of our approach---Chimera achieves strong performance across the domains of language, vision, and graphs, outperforming BERT on GLUE by 0.7 points, ViT on ImageNet-1k by 2.6%, and all the baselines on the Long Range Graph Benchmark. Our results validate Chimera's principled methodological contributions and affirm the long-held belief that data topology is a powerful inductive bias across modalities. We further propose algorithmic optimizations to improve Chimera's efficiency while maintaining performance: 1) For the subclass of Directed Acyclic Graphs we show that Chimera can be implemented as a linear time recurrence. 2) For general graphs, we relax the method with a simple mathematical approximation, achieving Transformer's quadratic complexity without relying on domain-specific biases.
Deep Learning · Algorithms
We introduce a highly expressive class of function approximators called *Splat Regression Models*. Model outputs are mixtures of heterogeneous and anisotropic bump functions, termed *splats*, each weighted by an output vector. The power of splat modeling lies in its ability to locally adjust the scale and direction of each splat, achieving both high interpretability and accuracy. Fitting splat models reduces to optimization over the space of mixing measures, which can be implemented using Wasserstein-Fisher-Rao gradient flows. As a byproduct, we recover the popular *Gaussian Splatting* methodology as a special case, providing a unified theoretical framework for this state-of-the-art technique that clearly disambiguates the inverse problem, the model, and the optimization algorithm. Through numerical experiments, we demonstrate that the resulting models and algorithms constitute a flexible and promising approach for solving diverse approximation, estimation, and inverse problems involving low-dimensional data.
Academic posters are vital for scholarly communication, yet their manual creation is time-consuming. However, automated academic poster generation faces significant challenges in preserving intricate scientific details and achieving effective visual-textual integration. Existing approaches often struggle with semantic richness, structural nuances, and lack standardized benchmarks for evaluating generated academic posters comprehensively. To address these limitations, we introduce P2P, the first flexible, LLM-based multi-agent framework that generates high-quality, HTML-rendered academic posters directly from research papers. P2P employs three specialized agents—for visual element processing, content generation, and final poster assembly—each integrated with dedicated checker modules to enable iterative refinement and ensure output quality. To foster advancements and rigorous evaluation in this domain, we argue that generated posters must be assessed from two complementary perspectives: objective fidelity and subjective quality. So we establish P2Peval, a comprehensive benchmark featuring 1738 checklist items and a dual evaluation methodology (Fine-Grained and Universal). Our Fine-Grained Evaluation uses human-annotated checklists to objectively measure the faithful preservation of verifiable content from the source paper. Concurrently, our Universal Evaluation captures subjective, holistic quality by training a model to align with human aesthetic preferences across key design principles. We evaluate a total of 35 models. To power these advancements, we also release P2Pinstruct, the first large-scale instruction dataset comprising over 30,000 high-quality examples tailored for the academic paper-to-poster generation task. Furthermore, our contributions aim to streamline research dissemination while offering a principled blueprint for evaluating complex, creative AI-generated artifacts. The code is on the GitHub, https://github.com/multimodal-art-projection/P2P.
Optimization · Non-Convex
We introduce Velocity-Regularized Adam (VRAdam), a physics-inspired optimizer for training deep neural networks that draws on ideas from quartic terms for kinetic energy with its stabilizing effects on various system dynamics. Previous algorithms, including the ubiquitous Adam, operate at the so-called adaptive edge of stability regime during training, leading to rapid oscillations and slowed convergence of loss. However, VRAdam adds a higher order penalty on the learning rate based on the velocity such that the algorithm automatically slows down whenever weight updates become large. In practice, we observe that the effective dynamic learning rate shrinks in high-velocity regimes, and damping oscillations. By combining this velocity‑based regularizer for global damping with Adam’s per‑parameter scaling, we create a powerful hybrid optimizer. For this optimizer, we provide rigorous theoretical analysis of operation at the edge of stability from a physical and control perspective for the momentum. Furthermore, we derive convergence bounds with the rate $\mathcal{O}(\ln(N)/\sqrt{N})$ for a stochastic non‑convex objective under mild assumptions. We demonstrate that VRAdam exceeds the performance against standard optimizers including AdamW. We benchmark various tasks such as image classification, language modeling, and generative modeling using diverse architectures and training methodologies including Convolutional Neural Networks (CNNs), Transformers, and GFlowNets.
Reinforcement Learning · Everything Else
Off-policy reinforcement learning (RL) for large language models (LLMs) is attracting growing interest, driven by practical constraints in real-world applications, the complexity of LLM-RL infrastructure, and the need for further innovations of RL methodologies. While classic REINFORCE and its modern variants like Group Relative Policy Optimization (GRPO) are typically regarded as on-policy algorithms with limited tolerance of off-policyness, we present in this work a first-principles derivation for group-relative REINFORCE — a REINFORCE variant that uses the within-group mean reward as the baseline for advantage calculation — without assuming a specific training data distribution, showing that it admits a native off-policy interpretation. This perspective yields two general principles for adapting REINFORCE to truly off-policy settings: regularizing policy updates, and actively shaping the data distribution. Our analysis demystifies some myths about the roles of importance sampling and clipping in GRPO, unifies and reinterprets two recent algorithms — Online Policy Mirror Descent and Asymmetric REINFORCE — as regularized forms of the REINFORCE loss, and offers theoretical justification for seemingly heuristic data-weighting strategies. Our findings lead to actionable insights that are validated with extensive empirical studies, and open up new opportunities for principled algorithm design in off-policy RL for LLMs. Source code for this work is available at https://github.com/agentscope-ai/Trinity-RFT/tree/main/examples/rec_gsm8k.
Applications · Physics
Deep learning methods for electronic-structure Hamiltonian prediction have offered significant computational efficiency advantages over traditional density functional theory (DFT), yet the diversity of atomic types, structural patterns, and the high-dimensional complexity of Hamiltonians pose substantial challenges to the generalization performance. In this work, we contribute on both the methodology and dataset sides to advance universal deep learning paradigm for Hamiltonian prediction. On the method side, we propose NextHAM, a neural E(3)-symmetry and expressive correction method for efficient and generalizable materials electronic-structure Hamiltonian prediction. First, we introduce the zeroth-step Hamiltonians, which can be efficiently constructed by the initial charge density of DFT, as informative input descriptors that enable the model to effectively capture prior knowledge of electronic structures. Second, we present a neural Transformer architecture with strict E(3)-symmetry and high non-linear expressiveness for Hamiltonian prediction. Third, we propose a novel training objective to ensure the accuracy performance of Hamiltonians in both real space and reciprocal space, preventing error amplification and the occurrence of ``ghost states'' caused by the large condition number of the overlap matrix. On the dataset side, we curate a broad-coverage large benchmark, namely Materials-HAM-SOC, comprising $17,000$ material structures spanning more than $60$ elements from six rows of the periodic table and explicitly incorporating spin–orbit coupling (SOC) effects, providing high-quality data resources for training and evaluation. Comprehensive experimental results demonstrate that NextHAM achieves excellent accuracy in predicting Hamiltonians and band structures, with spin-off-diagonal blocks reaching the accuracy of sub-$\mu$eV scale. These results establish NextHAM as a universal and highly accurate deep learning model for electronic-structure prediction, delivering DFT-level precision with dramatically improved computational efficiency.
Reinforcement Learning · Deep RL
Reinforcement learning (RL) has become central to training large language models (LLMs), yet the field lacks predictive scaling methodologies comparable to those established for pre-training. Despite rapidly rising compute budgets, there is no principled understanding of how to evaluate algorithmic improvements for scaling RL compute. We present the first large-scale systematic study, amounting to more than 400,000 GPU-hours, that defines a principled framework for analyzing and predicting RL scaling in LLMs. We fit sigmoidal compute-performance curves for RL training and ablate a wide range of common design choices to analyze their effects on asymptotic performance and compute efficiency. We observe: (1) Not all recipes yield similar asymptotic performance, Details such as loss aggregation, normalization, curriculum, and off-policy algorithm primarily modulate compute efficiency without materially shifting the asymptote, and (3) Stable, scalable recipes follow predictable scaling trajectories, enabling extrapolation from smaller-scale runs. Combining these insights, we propose a _best-practice_ recipe, ScaleRL, and demonstrate its effectiveness by successfully scaling and predicting validation performance on a single RL run scaled up to 100,000 GPU-hours. Our work provides both a _scientific framework_ for analyzing scaling in RL and a practical recipe that brings RL training closer to the predictability long achieved in pre-training.
Deep Learning · Everything Else
Large language models (LLMs) are emerging as powerful tools for scientific law discovery, a foundational challenge in AI-driven science. However, existing benchmarks for this task suffer from a fundamental methodological trilemma, forcing a trade-off between scientific relevance, scalability, and resistance to memorization. Furthermore, they oversimplify discovery as static function fitting, failing to capture the authentic scientific process of uncovering embedded laws through the interactive exploration of complex model systems. To address these critical gaps, we introduce **NewtonBench**, a benchmark comprising 324 scientific law discovery tasks across 12 physics domains. Our design mitigates the evaluation trilemma by using counterfactual law shifts - systematic alterations of canonical laws - to generate a vast suite of problems that are scalable, scientifically relevant, and memorization-resistant. Moreover, we elevate the evaluation from static function fitting to interactive model discovery, requiring agents to experimentally probe simulated complex systems to uncover hidden principles. Our extensive evaluation of 11 state-of-the-art LLMs reveals a clear but fragile capability for discovery in frontier models: this ability degrades precipitously with increasing system complexity and exhibits extreme sensitivity to observational noise. Notably, we uncover a paradoxical effect of tool assistance: providing a code interpreter can hinder more capable models by inducing a premature shift from exploration to exploitation, causing them to satisfice on suboptimal solutions. These results demonstrate that robust, generalizable discovery in complex, interactive environments remains the core challenge for the future of automated science. By providing a scalable, robust, and scientifically authentic testbed, NewtonBench offers a crucial tool for measuring true progress and guiding the development of next-generation AI agents capable of genuine scientific discovery.
Applications · Chemistry and Drug Discovery
Peptide therapeutics are widely regarded as the “third generation” of drugs, yet progress in peptide Machine Learning (ML) are hindered by the absence of standardized benchmarks. Here we present \textbf{PepBenchmark}, which unifies datasets, preprocessing, and evaluation protocols for peptide drug discovery. PepBenchmark comprises three components: (1) \textbf{PepBenchData}, a well-curated collection comprising 29 canonical-peptide and 6 non-canonical-peptide datasets across 7 groups, systematically covering key aspects of peptide drug development—representing, to the best of our knowledge, the most comprehensive AI-ready dataset resource to date; (2) \textbf{PepBenchPipeline}, a standardized preprocessing pipeline that ensures consistent dataset cleaning, construction, splitting, and feature transformation, mitigating quality issues common in ad hoc pipelines; and (3) \textbf{PepBenchLeaderboard}, a unified evaluation protocol and leaderboard with strong baselines across 4 major methodological families: Fingerprint-based, GNN-based, PLM-based, and SMILES-based models. Together, PepBenchmark provides the first standardized and comparable foundation for peptide drug discovery, facilitating methodological advances and translation into real-world applications. The data and code are publicly available at \href{https://github.com/ZGCI-AI4S-Pep/PepBenchmark/}{\texttt{https://github.com/ZGCI-AI4S-Pep/PepBenchmark/}}.
Deep Learning · Generative Models and Autoencoders
Diffusion models have demonstrated strong potential in language modeling, offering various advantages over traditional autoregressive approaches. Their ability to generate and revise entire responses in parallel enables faster generation and built-in self-correction mechanisms. Most modern diffusion-based language models employ masked diffusion, where decoding involves iteratively processing masked tokens based on a binary decision: either retaining the mask or replacing it with the predicted token. However, this binary choice discards valuable predictive information when the mask is retained. To address this limitation, we introduce soft-masking (SM), a novel method that dynamically blends the embedding of the mask token with the embeddings of the top-k predicted tokens from the previous decoding step, for each retained mask. This provides the model with a more informative prior, preserving context from earlier computations and allowing partial information about masked tokens to propagate beyond a single step. We propose a training methodology that efficiently adapts masked diffusion language models to incorporate SM. We demonstrate that training a 169M parameter model from scratch with SM yields superior perplexity and MAUVE scores compared to binary masking baselines. Similarly, a pretrained model can be enhanced with SM through continued pretraining. Finally, we finetune two state-of-the-art diffusion models, Dream-7B and Dream-Coder-7B, with SM. SM consistently improves performance across multiple coding benchmarks, particularly in high-throughput settings.
Applications · Language, Speech and Dialog
Agentic Retrieval-Augmented Generation (RAG) is a powerful technique for incorporating external information that Large Language Models (LLMs) lack, enabling better problem solving and question answering. However, suboptimal search behaviors exist widely, such as over-search (retrieving information already known) and under-search (failing to search when necessary), which leads to unnecessary overhead and unreliable outputs. Current training methods, which typically rely on outcome-based rewards in a Reinforcement Learning (RL) framework, lack the fine-grained control needed to address these inefficiencies. To overcome this, we introduce $\textbf{Hi}$erarchical $\textbf{P}$rocess Rewards for Efficient agentic $\textbf{RAG}$ (HiPRAG), a novel training methodology that incorporates a fine-grained, knowledge-grounded process reward into the RL training. Our approach evaluates the necessity of each search decision on-the-fly by decomposing the agent's reasoning trajectory into discrete, parsable steps. We then apply a hierarchical reward function that provides an additional bonus based on the proportion of optimal search and non-search steps, on top of commonly used outcome and format rewards. Experiments on the Qwen2.5 and Llama-3.2 models across seven diverse QA benchmarks show that our method achieves average accuracies of 65.4\% (3B) and 67.2\% (7B), outperforming strong agentic RAG baselines. This is accomplished while dramatically improving search efficiency, reducing the over-search rate from over 27\% in baselines from previous work to just 2.3\% and concurrently lowering the under-search rate. These results demonstrate the efficacy of optimizing the reasoning process itself, not just the final outcome. Further experiments and analysis demonstrate that HiPRAG shows good generalizability across a wide range of RL algorithms, model families, sizes, and types. This work demonstrates the importance and potential of fine-grained control through RL, for improving the efficiency and optimality of reasoning for search agents.
Optimization · Everything Else
While Large Language Models (LLMs) have demonstrated significant advancements in reasoning and agent-based problem-solving, current evaluation methodologies fail to adequately assess their capabilities: existing benchmarks either rely on closed-ended questions prone to saturation and memorization, or subjective comparisons that lack consistency and rigor. In this work, we introduce HeuriGym, an agentic framework designed for evaluating heuristic algorithms generated by LLMs for combinatorial optimization problems, characterized by clearly defined objectives and expansive solution spaces. HeuriGym empowers LLMs to propose heuristics, receive evaluative feedback via code execution, and iteratively refine their solutions. We evaluate nine state-of-the-art models on various problems across domains such as computer systems, logistics, and biology, exposing persistent limitations in tool use, planning, and adaptive reasoning. To quantify performance, we propose the Quality-Yield Index (QYI), a metric that captures both solution pass rate and quality. Even top models like GPT-o4-mini-high and Gemini-2.5-Pro attain QYI scores of only 0.6, well below the expert baseline of 1. Our open-source benchmark aims to guide the development of LLMs toward more effective and realistic problem-solving in scientific and engineering domains.
Social Aspects · Fairness, Equity, Justice and Safety
As 3D Gaussian Splatting (3DGS) is increasingly adopted in various academic and commercial applications due to its high-quality and real-time rendering capabilities, the need for copyright protection is growing. At the same time, its large model size requires efficient compression for storage and transmission. However, compression techniques, especially quantization-based methods, degrade the integrity of existing 3DGS watermarking methods, thus creating the need for a novel methodology that is robust against compression. To ensure reliable watermark detection under compression, we propose a compression-tolerant 3DGS watermarking method that preserves watermark integrity and rendering quality. Our approach utilizes an anchor-based 3DGS, embedding the watermark into anchor attributes, particularly the anchor feature, to enhance security and rendering quality. We also propose a quantization distortion layer that injects quantization noise during training, preserving the watermark after quantization-based compression. Moreover, we employ a frequency-aware anchor growing strategy that enhances rendering quality by effectively identifying Gaussians in high-frequency regions, and an HSV loss to mitigate color artifacts for further rendering quality improvement. Extensive experiments demonstrate that our proposed method preserves the watermark even under compression and maintains high rendering quality.
Deep Learning · Generative Models and Autoencoders
Composing pretrained diffusion models provides a cost-effective mechanism to encode constraints and unlock complex generative capabilities. Prior work relies on crafting compositional operators that seek to extend set-theoretic notions such as union and intersection to diffusion models, e.g., using a product or mixture of the underlying energy functions. We expose the inadequacy and inconsistency of combining these operators in terms of limited mode coverage, biased sampling, instability under negation queries, and failure to satisfy basic compositional laws such as idempotency and distributivity. We introduce a principled calculus grounded in fuzzy logic that resolves these issues. Specifically, we define a general class of conjunction, disjunction, and negation operators that generalize the classical mixtures, illustrating how they circumvent various pathologies and enable precise combinatorial reasoning with score models. Beyond existing methods, the proposed *Dombi* operators yield complex generative outcomes, such as the Exclusive-OR (XOR) of individual scores. We establish rigorous theoretical guarantees on the stability and temperature scaling of Dombi compositions, and derive Feynman-Kac correctors to mitigate the sampling bias in score composition. Empirical results on image generation with stable diffusion and multi-objective molecular generation substantiate the conceptual, theoretical, and methodological benefits. Overall, this work lays the foundation for systematic design, analysis, and deployment of diffusion ensembles. Code is available at [https://github.com/Aalto-QuML/logic-diffusion-composition](https://github.com/Aalto-QuML/logic-diffusion-composition)
Applications · Time Series
Multivariate time series (MTS) anomaly diagnosis, which encompasses both anomaly detection and localization, is critical for the safety and reliability of complex, large-scale real-world systems. The vast majority of existing anomaly diagnosis methods offer limited theoretical insights, especially for anomaly localization, which is a vital but largely unexplored area. The aim of this contribution is to study the learning process of a Transformer when applied to MTS by revealing connections to statistical time series methods. Based on these theoretical insights, we propose the Attention Low-Rank Transformer (ALoRa-T) model, which applies low-rank regularization to self-attention, and we introduce the Attention Low-Rank score, effectively capturing the temporal characteristics of anomalies. Finally, to enable anomaly localization, we propose the ALoRa-Loc method, a novel approach that associates anomalies to specific variables by quantifying interrelationships among time series. Extensive experiments and real data analysis show that the proposed methodology significantly outperforms state-of-the-art methods in both detection and localization tasks. Code is available at: https://github.com/CharisShimillas/ALoRa.
Deep Learning · Algorithms
Neural networks necessitate nonlinearities to achieve universal approximability. Traditional activation functions introduce nonlinearities through rigid feature rectifications. Recent self-gated variants improve traditional methods in fitting flexibility by incorporating learnable content-aware factors and non-local dependencies, enabling dynamic adjustments to activation curves via adaptive translation and scaling. While SOTA approaches achieve notable gains in conventional CNN layers, they struggle to enhance Transformer layers, where fine-grained context is inherently modeled, severely reducing the effectiveness of non-local dependencies leveraged in activation processes. We refer to this critical yet unexplored challenge as the **non-local tension** of activation. Drawing on a decision-making perspective, we systematically analyze the origins of the non-local tension problem and explore the initial solution to foster a more discriminative and generalizable neural activation methodology. This is achieved by rethinking how non-local cues are encoded and transformed into adaptive scaling coefficients, which in turn recalibrate the contributions of features to filter updates through neural activation. Grounded in these insights, we present **FleS**, a novel self-gated activation model for discriminative pattern recognition. Extensive experiments on various popular benchmarks validate our interpretable methodology for improving neural activation modeling.