lujiarui / Str2Str Star 90 Code Issues Pull requests Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024) molecular-dynamics computational-biology pytorch molecular-simulation generative-models diffusion-models conformation-generation Updated Apr 21, 2026 Python
lujiarui / esmdiff Star 86 Code Issues Pull requests Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25) protein-structure molecular-dynamics pytorch protein language-model generation-models conformation-generation generative-ai Updated May 27, 2026 Python
VicFisher / DiffPhore Star 52 Code Issues Pull requests Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping virtual-screening pharmacophore geometric-deep-learning conformation-generation metalloenyzme target-fishing Updated Sep 27, 2026 Python
MinkaiXu / CGCF-ConfGen Star 47 Code Issues Pull requests 🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021) molecule pytorch conformation iclr conformer iclr2021 conformation-generation Updated Aug 3, 2021 Python
mitkeng / peas Star 4 Code Issues Pull requests A user-friendly application for precise conformation sampling machine-learning artificial-intelligence computational-chemistry mass-spectrometry python-application workflow-automation structure-prediction autonomy molecular-modeling ion-mobility-spectrometry ensemble-generation energy-minimization-methods gas-phase-molecules conformation-generation conformational-sampling Updated Mar 20, 2026 Jupyter Notebook