相关论文: TSAgent: An Agentic Workflow for Autonomous Transi…

Target Safety Assessment (TSA) requires systematic integration of heterogeneous evidence, including genetic, transcriptomic, target homology, pharmacological, and clinical data, to evaluate potential safety liabilities of therapeutic…

Identifying transition states (TSs), the high-energy configurations that molecules pass through during chemical reactions, is essential for understanding and designing chemical processes. However, accurately and efficiently identifying…

Power system simulation workflows remain expert-intensive. Engineers must translate study intents into code or API calls, execute analyses, and interpret outputs. To automate this workflow, this paper presents PFAgent, a tractable and…

Transition states (TSs) are crucial for understanding reaction mechanisms, yet their exploration is limited by the complexity of experimental and computational approaches. Here we propose TS-DFM, a flow matching framework that predicts TSs…

Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural network potential trained on the OC20 dataset, a related but…

Transition state (TS) searches are a critical bottleneck in computational studies of chemical reactivity, as accurately capturing complex phenomena like bond breaking and formation events requires repeated evaluations of expensive ab-initio…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

We present STAgent, an agentic large language model tailored for spatio-temporal understanding, designed to solve complex tasks such as constrained point-of-interest discovery and itinerary planning. STAgent is a specialized model capable…

Agentic systems, AI architectures that autonomously execute multi-step workflows to achieve complex goals, are often built using repeated large language model (LLM) calls for closed-set decision tasks such as routing, shortlisting, gating,…

The development of accurate exchange-correlation (XC) functionals remains a longstanding challenge in density functional theory (DFT). The vast majority of XC functionals have been hand designed by human researchers combining physical…

The search for suitable datasets is the critical "first step" in data-driven research, but it remains a great challenge. Researchers often need to search for datasets based on high-level task descriptions. However, existing search systems…

Fully autonomous science has long been a defining ambition for artificial intelligence in materials discovery, yet its realization requires more than automating isolated calculations. In computational catalysis, a system autonomously…

Determining transition states (TSs) of surface reactions is central to understanding and designing heterogeneous catalysts but remains computationally prohibitive with density functional theory (DFT). While machine learning potentials…

Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…

The discovery of novel catalysts tailored for particular applications is a major challenge for the twenty-first century. Traditional methods for this include time-consuming and expensive experimental trial-and-error approaches in labs based…

This paper presents an LLM-driven, end-to-end workflow that addresses the lack of automation and intelligence in power system transient stability assessment (TSA). The proposed agentic framework integrates large language models (LLMs) with…

Obtaining accurate transition state (TS) energies is a bottleneck in computational screening of complex materials and reaction networks due to the high cost of TS search methods and first-principles methods such as density functional theory…

TaskGen is an open-sourced agentic framework which uses an Agent to solve an arbitrary task by breaking them down into subtasks. Each subtask is mapped to an Equipped Function or another Agent to execute. In order to reduce verbosity (and…

Time-series data is central to decision-making in financial markets, yet building high-performing, interpretable, and auditable models remains a major challenge. While Automated Machine Learning (AutoML) frameworks streamline model…

Materials discovery relies on high-throughput, high-fidelity simulation techniques such as Density Functional Theory (DFT), which require years of training, extensive parameter fine-tuning and systematic error handling. To address these…