Molecular dynamics (MD) simulations underpin modern computational drug dis- covery, materials science, and biochemistry. Recent machine learning models provide high-fidelity MD predictions without the need to repeatedly solve quantum mechanical forces, enabling significant speedups over conventional pipelines. Yet many such methods typically enforce strict equivariance and rely on sequential rollouts, thus limiting their flexibility and simulation efficiency. They are also com- monly single-task, trained on individual molecules and fixed timeframes, which restricts generalization to unseen compounds and extended timesteps. To address these issues, we propose Atomistic Transformer Operator for Molecules (ATOM), a pretrained transformer neural operator for multitask molecular dynamics. ATOM adopts a quasi-equivariant design that requires no explicit molecular graph and employs a temporal attention mechanism, allowing for the accurate parallel decod- ing of multiple future states. To support operator pretraining across chemicals and timescales, we curate TG80, a large, diverse, and numerically stable MD dataset with over 2.5 million femtoseconds of trajectories across 80 compounds. ATOM achieves state-of-the-art performance on established single-task benchmarks, such as MD17, RMD17 and MD22. After multitask pretraining on TG80, ATOM shows exceptional zero-shot generalization to unseen molecules across varying time hori- zons. We believe ATOM represents a significant step toward accurate, efficient, and transferable molecular dynamics models

Abstract--The exponential increase in software vulnerabilities has created an urgent need for automatic vulnerability repair (A VR) solutions. Recent research has formulated A VR as a sequence generation problem and has leveraged large language models (LLMs) to address this problem. Typically, these approaches prompt or fine-tune LLMs to generate repairs for vulnerabilities directly. Although these methods show state-of-the-art performance, they face the following challenges: (1) Lack of high-quality, vulnerability-related reasoning data. Current approaches primarily rely on foundation models that mainly encode general programming knowledge. Without vulnerability-related reasoning data, they tend to fail to capture the diverse vulnerability repair patterns. Existing reinforcement learning methods often leverage intermediate execution feedback from the environment (e.g., sandbox-based execution results) to guide reinforcement learning training. In contrast, the vulnerability repair process generally lacks such intermediate, verifiable feedback, which poses additional challenges for model training. T o address these challenges, we propose to model the vulnerability repair task from a reasoning perspective and train a reasoning LLM termed Vulnerability Reasoner and Repair (V ul-R2) which consists of two key modules: (1) a domain-aware reasoning learning module, which comprises a reasoning answer construction component, a reasoning data filtering process, and a supervised fine-tuning process for learning vulnerability-related reasoning knowledge; and (2) a curriculum-based verifiable rewarded training module, which comprises dynamically reinforcement learning with verifiable rewards paradigms based on multiple-choice question answering in an easy stage and character-level matching in a hard stage. We evaluate V ul-R2 on the real-world C/C++ dataset PrimeV ul to demonstrate its effectiveness in vulnerability repair . Specifically, V ul-R2 outperforms the best baseline by 11.27% for exact match (EM) and successfully repairs 49 additional vulnerabilities. Furthermore, we demonstrate the effectiveness of the proposed paradigm, fine-tuning V ul-R2 on PrimeV ul leads to improved EM performance of 8.78% on a human curated dataset SVEN, even without additional training.

Large Language Models (LLMs) are scaling rapidly, creating significant challenges for collaborative server client distributed training, particularly in terms of communication efficiency and computational overheads. To address these challenges, we implement Parameter-efficient Split Learning, which effectively balances efficiency and performance for collaborative training on low-resource devices. To reduce communication overhead in collaborative training, we introduce Adaptive Mixed bit Activation Quantization (AMAQ), a strategy that progressively compresses activations and gradients from high precision (6 to 8 bits) to low precision (3 to 4 bits). AMAQ achieves this by effectively allocating bit budgets across channels based on feature wise and layer wise importance using bit regularization. Under the same bit budgets, AMAQ outperforms fixed-precision approaches, delivering about 2.5% higher generation accuracy and about 1.3% better classification accuracy for models like LLaMA3 8B and Qwen2.5 7B. In addition, it significantly enhances training stability and reducing ultra-low bit representation collapse during the training. Experiments demonstrate that AMAQ integrates effectively into practical multi-machine collaborative training setups, offering superior inference accuracy with only a modest communication overhead for bits adaptation during training. This trade off makes AMAQ a practical and effective solution for collaborative training with minimal communication cost.

Making theory-of-mind inferences from human dialogue is a strong indicator of a model's underlying social abilities, which are fundamental for adept AI assistants. However, large language and reasoning models struggle to understand sophisticated social phenomena in transcript data, such as sarcasm and irony. To assess the weaknesses of current models and to identify their solutions, we introduce SocialNLI (SoNLI) -- the first social dialogue inference dataset. SoNLI consists of a collection of dialogue transcripts hand-picked to center complex social nuances like irony and sarcasm, paired with inferences, corresponding likelihood scores, and human-written explanations. We explore social inference analysis as a facet of theory-of-mind, and evaluate LLM and reasoning model theory-of-mind ability through multi-step counterfactual reasoning.

Conceptual rainfall-runoff models aid hydrologists and climate scientists in modelling streamflow to inform water management practices. Recent advances in deep learning have unravelled the potential for combining hydrological models with deep learning models for better interpretability and improved predictive performance. In our previous work, we introduced DeepGR4J, which enhanced the GR4J conceptual rainfall-runoff model using a deep learning model to serve as a surrogate for the routing component. DeepGR4J had an improved rainfall-runoff prediction accuracy, particularly in arid catchments. Quantile regression models have been extensively used for quantifying uncertainty while aiding extreme value forecasting. In this paper, we extend DeepGR4J using a quantile regression-based ensemble learning framework to quantify uncertainty in streamflow prediction. We also leverage the uncertainty bounds to identify extreme flow events potentially leading to flooding. We further extend the model to multi-step streamflow predictions for uncertainty bounds. We design experiments for a detailed evaluation of the proposed framework using the CAMELS-Aus dataset. The results show that our proposed Quantile DeepGR4J framework improves the predictive accuracy and uncertainty interval quality (interval score) compared to baseline deep learning models. Furthermore, we carry out flood risk evaluation using Quantile DeepGR4J, and the results demonstrate its suitability as an early warning system.

Deep transformer models excel at multi-label text classification but often violate domain logic that experts consider essential, an issue of particular concern in safety-critical applications. We propose a hybrid neuro-symbolic framework that integrates Answer Set Programming (ASP) with transformer-based learning on the Aviation Safety Reporting System (ASRS) corpus. Domain knowledge is formalized as weighted ASP rules and validated using the Clingo solver. These rules are incorporated in two complementary ways: (i) as rule-based data augmentation, generating logically consistent synthetic samples that improve label diversity and coverage; and (ii) as a fuzzy-logic regularizer, enforcing rule satisfaction in a differentiable form during fine-tuning. This design preserves the interpretability of symbolic reasoning while leveraging the scalability of deep neural architectures. We further tune per-class thresholds and report both standard classification metrics and logic-consistency rates. Compared to a strong Binary Cross-Entropy (BCE) baseline, our approach improves micro- and macro-F1 scores and achieves up to an 86% reduction in rule violations on the ASRS test set. To the best of our knowledge, this constitutes the first large-scale neuro-symbolic application to ASRS reports that unifies ASP-based reasoning, rule-driven augmentation, and differentiable transformer training for trustworthy, safety-critical NLP.

Large language models (LLMs) and agent-based frameworks have advanced rapidly, enabling diverse applications. Yet, with the proliferation of models and agentic strategies, practitioners face substantial uncertainty in selecting the best configuration for a downstream task. Prior studies show that different agents and backbones exhibit complementary strengths, and that larger models are not always superior, underscoring the need for adaptive routing mechanisms. Existing approaches to agent routing, however, often emphasize cost efficiency while overlooking the fine-grained contextual and relational structure inherent in QA tasks. In this paper, we propose tAgentRouter, a framework that formulates multi-agent QA as a knowledge-graph-guided routing problem supervised by empirical performance signals. Specifically, we convert QA instance into a knowledge graph that jointly encodes queries, contextual entities, and agents, and then train a heterogeneous graph neural network (GNN) to propagate information across node types and produce task-aware routing distributions over agents. By leveraging soft supervision and weighted aggregation of agent outputs, AgentRouter learns principled collaboration schemes that capture the complementary strengths of diverse agents. Extensive experiments demonstrate that our framework consistently outperforms single-agent and ensemble baselines, while generalizing across benchmarks and LLM backbones. These results highlight the effectiveness and robustness of graph-supervised multi-agent routing for question answering.

This paper introduces UnitTenX, a state-of-the-art open-source AI multi-agent system designed to generate unit tests for legacy code, enhancing test coverage and critical value testing. UnitTenX leverages a combination of AI agents, formal methods, and Large Language Models (LLMs) to automate test generation, addressing the challenges posed by complex and legacy codebases. Despite the limitations of LLMs in bug detection, UnitTenX offers a robust framework for improving software reliability and maintainability. Our results demonstrate the effectiveness of this approach in generating high-quality tests and identifying potential issues. Additionally, our approach enhances the readability and documentation of legacy code.

Large language models (LLMs) demonstrate impressive capabilities across a wide range of tasks, yet it remains unclear whether such success reflects genuine reasoning or sophisticated recall. We introduce AInstein, a framework for testing whether LLMs can generate valid solutions to AI research problems using only their pretrained parametric knowledge -- without domain-specific fine-tuning, retrieval augmentation, or other external aids. Our approach extracts distilled problem statements from high-quality ICLR 2025 submissions, then tasks specialized solver agents with proposing and refining technical solutions through iterative critique loops, mimicking the cycles of proposal, review, and revision central to scientific inquiry. We evaluate AInstein on 1,214 ICLR papers stratified by acceptance tier (Oral, Spotlight, Poster), using an LLM-as-a-judge paradigm guided by a structured rubric, complemented by targeted manual checks. Performance is assessed with three metrics: Success Rate (does the solution address the problem?), Rediscovery (does it align with human-proposed methods?), and Novelty (does it yield valid, original approaches?). Our results reveal that while LLMs can rediscover feasible solutions and occasionally propose creative alternatives, their problem-solving ability remains fragile and highly sensitive to framing. These findings provide the first large-scale evidence on the extent to which LLMs can act as autonomous scientific problem-solvers, highlighting both their latent potential and their current limitations.

The broad adoption of Generative AI (GenAI) is impacting Computer Science education, and recent studies found its benefits and potential concerns when students use it for programming learning. However, most existing explorations focus on GenAI tools that primarily support text-to-text interaction. With recent developments, GenAI applications have begun supporting multiple modes of communication, known as multimodality. In this work, we explored how undergraduate programming novices choose and work with multimodal GenAI tools, and their criteria for choices. We selected a commercially available multimodal GenAI platform for interaction, as it supports multiple input and output modalities, including text, audio, image upload, and real-time screen-sharing. Through 16 think-aloud sessions that combined participant observation with follow-up semi-structured interviews, we investigated student modality choices for GenAI tools when completing programming problems and the underlying criteria for modality selections. With multimodal communication emerging as the future of AI in education, this work aims to spark continued exploration on understanding student interaction with multimodal GenAI in the context of CS education.