Designing de novo 3D molecules with desirable properties remains a fundamental challenge in drug discovery and molecular engineering. While diffusion models have demonstrated remarkable capabilities in generating high-quality 3D molecular structures, they often struggle to effectively control complex multi-objective constraints critical for real-world applications. In this study, we propose an uncertainty-aware Reinforcement Learning (RL) framework to guide the optimization of 3D molecular diffusion models toward multiple property objectives while enhancing the overall quality of the generated molecules. Our method leverages surrogate models with predictive uncertainty estimation to dynamically shape reward functions, facilitating balance across multiple optimization objectives. We comprehensively evaluate our framework across three benchmark datasets and multiple diffusion model architectures, consistently outperforming baselines for molecular quality and property optimization. Additionally, Molecular Dynamics (MD) simulations and ADMET profiling of top generated candidates indicate promising drug-like behavior and binding stability, comparable to known Epidermal Growth Factor Receptor (EGFR) inhibitors. Our results demonstrate the strong potential of RL-guided generative diffusion models for advancing automated molecular design.

Recent studies reveal that Large Language Models (LLMs) exhibit strong sequential reasoning capabilities, allowing them to replace specialized time-series models and serve as foundation models for complex time-series analysis. To activate the capabilities of LLMs for time-series tasks, numerous studies have attempted to bridge the gap between time series and linguistics by aligning textual representations with time-series patterns. However, it is a non-trivial endeavor to losslessly capture the infinite time-domain variability using natural language, leading to suboptimal alignment performance. Beyond representation, contextual differences, where semantics in time series are conveyed by consecutive points, unlike in text by individual tokens, are often overlooked by existing methods. To address these, we propose S$^2$TS-LLM, a simple yet effective framework to repurpose LLMs for universal time series analysis through the following two main paradigms: (i) a spectral symbolization paradigm transforms time series into frequency-domain representations characterized by a fixed number of components and prominent amplitudes, which enables a limited set of symbols to effectively abstract key frequency features; (ii) a contextual segmentation paradigm partitions the sequence into blocks based on temporal patterns and reassigns positional encodings accordingly, thereby mitigating the structural mismatch between time series and natural language.

Multi-agent AI systems powered by large language models (LLMs) are increasingly applied to solve complex tasks. However, these systems often rely on fragile, manually designed prompts and heuristics, making optimization difficult. A key challenge in optimizing multi-agent systems is acquiring suitable training data for specialized agents. We introduce SiriuS, a self-improving, reasoning-driven optimization framework for multi-agent systems. Central to our approach is the construction of an experience library: a repository of high-quality reasoning trajectories. The library is built by retaining reasoning steps that lead to successful outcomes, providing a robust training set for optimizing multi-agent system. Additionally, we introduce a library augmentation procedure that refines unsuccessful trajectories, further enriching the library. SiriuS boosts performance by 2.86% to 21.88% on reasoning and biomedical QA and enhances agent negotiation in competitive settings. Our results show that SiriuS enhances multi-agent performance while generating reusable data for self-correction and self-play enhancement in the future.

Modeling the transport dynamics of natural processes from population-level observations is a ubiquitous problem in the natural sciences. Such models rely on key assumptions about the underlying process in order to enable faithful learning of governing dynamics that mimic the actual system behavior. The de facto assumption in current approaches relies on the principle of least action that results in gradient field dynamics and leads to trajectories minimizing an energy functional between two probability measures. However, many real-world systems, such as cell cycles in single-cell RNA, are known to exhibit non-gradient, periodic behavior, which fundamentally cannot be captured by current state-of-the-art methods such as flow and bridge matching. In this paper, we introduce Curly Flow Matching (Curly-FM), a novel approach that is capable of learning non-gradient field dynamics by designing and solving a Schrödinger bridge problem with a non-zero drift reference process---in stark contrast to typical zero-drift reference processes---which is constructed using inferred velocities in addition to population snapshot data.

In this work, we explore the trade-offs of explicit structural priors, particularly group-equivariance. We address this through theoretical analysis and a comprehensive empirical study focusing on point clouds. To enable controlled and fair comparisons, we introduce \texttt{Rapidash}, a unified group convolutional architecture that allows for different variants of equivariant and non-equivariant models. Our results suggest that more constrained equivariant models outperform less constrained alternatives when aligned with the geometry of the task, and increasing representation capacity does not fully eliminate performance gaps. We see improved performance of models with equivariance and symmetry-breaking through tasks like segmentation, regression, and generation across diverse datasets. Explicit \textit{symmetry breaking} via geometric reference frames consistently improves performance, while \textit{breaking equivariance} through geometric input features can be helpful when aligned with task geometry. Our results provide task-specific performance trends that offer a more nuanced way for model selection.

An AI-designed universal vaccine targeting a broad range of coronaviruses passed its first clinical trial, proving safe and triggering an immune response in 39 healthy volunteers.

Recent breakthroughs in the analysis of multi-objective evolutionary algorithms (MOEAs) are mathematical runtime analyses of those algorithms which are intensively used in practice. So far, most of these results show the same performance as previously known for simpler algorithms like the GSEMO. The few results indicating advantages of the popular MOEAs share the same shortages: They only consider the problem of computing the full Pareto front, sometimes of algorithms enriched with newly invented mechanisms, and this on newly designed benchmarks. In this work, we overcome these shortcomings by analyzing how existing popular MOEAs approximate the Pareto front of the established LargeFront benchmark. We prove that several popular MOEAs, including NSGA-II (with current crowding distance), NSGA-III, SMS-EMOA, and SPEA2, only need an expected time of $O(n^2 \log n)$ fitness evaluations to compute an additive $\varepsilon$-approximation of the Pareto front of the LargeFront benchmark. This contrasts with the already proven exponential runtime (with high probability) of the GSEMO on the same task. Our result is the first mathematical runtime analysis showing and explaining the superiority of popular MOEAs over simple ones like the GSEMO for the central task of computing good approximations to the Pareto front.

Large reasoning models (LRMs), such as OpenAI-o1 and DeepSeek-R1, demonstrate impressive long-horizon reasoning capabilities. However, their reliance on static internal knowledge limits their performance on complex, knowledge-intensive tasks and hinders their ability to produce comprehensive research reports requiring synthesis of diverse web information. To address this, we propose WebThinker, a deep research agent that empowers LRMs to autonomously search the web, navigate among web pages, and draft reports during the reasoning process. WebThinker integrates a Deep Web Explorer module, enabling LRMs to dynamically search, navigate, and extract information from the web when encountering knowledge gaps. It also employs an Autonomous Think-Search-and-Draft strategy, allowing the model to seamlessly interleave reasoning, information gathering, and report writing in real time. To further enhance research tool utilization, we introduce an RL-based training strategy via iterative online Direct Preference Optimization (DPO). Extensive experiments on complex reasoning benchmarks (GPQA, GAIA, WebWalkerQA, HLE) and scientific report generation tasks (Glaive) demonstrate that WebThinker significantly outperforms existing methods and strong proprietary systems. Our approach enhances LRM reliability and applicability in complex scenarios, paving the way for more capable and versatile deep research systems.

Legal Judgment Prediction (LJP) seeks to predict case outcomes given available case information, offering practical value for both legal professionals and laypersons. However, a key limitation of existing LJP models is their limited adaptability to statutory revisions. Current SOTA models are neither designed nor evaluated for statutory revisions. To bridge this gap, we introduce LawShift, a benchmark dataset for evaluating LJP under statutory revisions. Covering 31 fine-grained change types, LawShift enables systematic assessment of SOTA models' ability to handle legal changes. We evaluate five representative SOTA models on LawShift, uncovering significant limitations in their response to legal updates. Our findings show that model architecture plays a critical role in adaptability, offering actionable insights and guiding future research on LJP in dynamic legal contexts.

Text-to-image (T2I) models are capable of generating visually impressive images, yet they often fail to accurately capture specific attributes in user prompts, such as the correct number of objects with the specified colors. The diversity of such errors underscores the need for a hierarchical evaluation framework that can compare prompt adherence abilities of different image generation models. Simultaneously, benchmarks of vision language models (VLMs) have not kept pace with the complexity of scenes that VLMs are used to annotate. In this work, we propose a structured methodology for jointly evaluating T2I models and VLMs by testing whether VLMs can identify 27 specific failure modes in the images generated by T2I models conditioned on challenging prompts. Our second contribution is a dataset of prompts and images generated by 5 T2I models (Flux, SD3-Medium, SD3-Large, SD3.5-Medium, SD3.5-Large) and the corresponding annotations from VLMs (Molmo, InternVL3, Pixtral) annotated by an LLM (Llama3) to test whether VLMs correctly identify the failure mode in a generated image. By analyzing failure modes on a curated set of prompts, we reveal systematic errors in attribute fidelity and object representation. Our findings suggest that current metrics are insufficient to capture these nuanced errors, highlighting the importance of targeted benchmarks for advancing generative model reliability and interpretability.