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

Zeolites are important for industrial catalytic processes involving organic molecules. Understanding molecular reaction mechanisms within the confined nanoporous environment can guide the selection of pore topologies, material compositions,…

Transition states (TSs) are central to understanding and quantitatively predicting chemical reactivity and reaction mechanisms. Although traditional TS generation methods are computationally expensive, recent generative modeling approaches…

We present an agent-driven approach to the construction of parameter inference pipelines for scientific data analysis. Our method leverages a multi-agent system, Cmbagent (the analysis system of the AI scientist Denario), in which…

Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…

The aerodynamic design of turbomachinery is a complex and tightly coupled multi-stage process involving geometry generation, performance prediction, optimization, and high-fidelity physical validation. Existing intelligent design approaches…

Molecular dynamics (MD) simulation is a powerful tool for studying biomolecular structural changes, molecular recognition, transmembrane transport, and functional mechanisms. However, its practical bottleneck lies not only in software…

We present a multi-agent system for automation of scientific research tasks, cmbagent (https://github.com/CMBAgents/cmbagent). The system is formed by about 30 Large Language Model (LLM) agents and implements a Planning & Control strategy…

Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…

Agentic LLM applications increasingly execute user requests as multi-step workflows involving planning, tool use, branching, refinement, and synthesis. In such settings, users experience the end-to-end latency of an entire workflow, not the…

Precision therapeutics require multimodal adaptive models that generate personalized treatment recommendations. We introduce TxAgent, an AI agent that leverages multi-step reasoning and real-time biomedical knowledge retrieval across a…

Scientific reasoning inherently demands integrating sophisticated toolkits to navigate domain-specific knowledge. Yet, current benchmarks largely overlook agents' ability to orchestrate tools for such rigorous workflows. To bridge this gap,…

Density functional theory (DFT) and machine learning potentials (MLPs) are essential for predicting and understanding materials properties, yet preparing, executing, and analyzing these simulations typically requires extensive scripting,…

Precise Text-to-Image (T2I) generation has achieved great success but is hindered by the limited relational reasoning of static text encoders and the error accumulation in open-loop sampling. Without real-time feedback, initial semantic…

Transition state (TS) search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for accurate 3D TS structures, however, requires numerous computationally intensive quantum chemistry…

Environmental, social, and governance (ESG) criteria are essential for evaluating corporate sustainability and ethical performance. However, professional ESG analysis is hindered by data fragmentation across unstructured sources, and…

Artificial intelligence systems for scientific discovery have demonstrated remarkable potential, yet existing approaches remain largely proprietary and operate in batch-processing modes requiring hours per research cycle, precluding…

Text-to-speech (TTS) synthesis is the process of producing synthesized speech from text or phoneme input. Traditional TTS models contain multiple processing steps and require external aligners, which provide attention alignments of…

The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable performance for prediction of TS…

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…