0 "molecular-dynamics" Awesome Lists
awesome-python-chemistry
A curated list of Python packages related to chemistry
atomistic-simulations chemistry computational-chemistry molecular-dynamics python-chemistry quantum-chemistry simulation
1,399 stars
230 forks
152 projects
Last updated: 21 May 2026
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure
691 stars
67 forks
330 projects
Last updated: 06 Jun 2026
awesome-ai4molconformation-md
List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
active-learning amber enzymes flow force-fields gan gnns gromacs llm lstm-neural-networks
294 stars
26 forks
773 projects
Last updated: 08 Jun 2026
Awesome-Graph-Research-ICML2024
All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.
gnn graph graph-neural-network graph-neural-networks graph-theory icml icml-2024 molecular-dynamics
234 stars
16 forks
295 projects
Last updated: 23 Apr 2026