lujiarui / Str2Str Star 67 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 Mar 7, 2024 Python
MinkaiXu / CGCF-ConfGen Star 45 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 0 Code Issues Pull requests A user-friendly application for precise conformation sampling machine-learning computational-chemistry python-application workflow-automation autonomy molecular-modeling ion-mobility-spectrometry energy-minimization-methods gas-phase-molecules conformation-generation conformational-sampling Updated Dec 13, 2024