Tag: computational chemistry
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MolClaw: AI Agent for Drug Molecule Screening & Optimization
Discover MolClaw, an AI agent with hierarchical skills revolutionizing drug molecule evaluation, screening, and optimization for faster drug discovery.
El Agente Quntur: AI Agent Advancing Quantum Chemistry
Discover El Agente Quntur, an AI research collaborator enhancing quantum chemistry simulations with adaptive reasoning and ORCA integration.
EquiformerV3: Fast, Expressive SE(3) Graph Transformers
Discover EquiformerV3, the efficient and expressive SE(3)-equivariant graph attention transformer optimized for large-scale 3D atomistic modeling.
Multi-GPU AI Molecular Dynamics with DeePMD in GROMACS
Explore AI-driven multi-GPU molecular dynamics in GROMACS using DeePMD-kit for faster, accurate simulations with deep potentials and enhanced scaling.
MMORF: Multi-agent Framework for Multi-objective Retrosynthesis
Discover MMORF, a multi-agent framework optimizing safety, cost, and quality in multi-objective retrosynthesis planning for advanced chemistry research.