Science Done on a Machine by a Machine: AI Agents in Computational Chemistry
physics.chem-ph, cs.AI, physics.comp-ph
Submitted: 2026-08-19
Updated: 2026-10-05
Code: https://github.com/JCLiuGroup/AI-Computational-Chemist
Terminology
Sources
- Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
- ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost
- Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics
- MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields
- CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
- ChemGraph: An Agentic Framework for Computational Chemistry Workflows
- DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation
- Harnessing AtomisticSkills for Agentic Atomistic Research
- ChatMOSP: A Chemistry-Grounded Mobile Agent for Working-State Catalyst Simulations
- MDCrow: Automating Molecular Dynamics Workflows with Large Language Models
- Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Dataset Generation for Training Machine-Learned Interatomic Potentials
- DynaMate: An Autonomous Agent for Protein-Ligand Molecular Dynamics Simulations
- Masgent: An AI-assisted Materials Simulation Agent
- QUASAR: A Universal Autonomous System for Atomistic Simulation and a Benchmark of Its Capabilities
- El Agente Quntur: A research collaborator agent for quantum chemistry
- Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills
- SimMOF: AI agent for Automated MOF Simulations
- PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers
- MatClaw: An Autonomous Code-First LLM Agent for End-to-End Materials Exploration
- FermiLink: A Unified Agent Framework for Multidomain Autonomous Scientific Simulations
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- Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
- Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration
- Variational Polaron Theory for Ground States of Strongly Coupled Light-Matter and Electron-Phonon Systems
- Pushing the accuracy of on-top functionals with agent-driven supervised learning