162 skills found · Page 1 of 6
MinkaiXu / GeoDiffImplementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
AspirinCode / Awesome AI4MolConformation MDList of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
learningmatter-mit / GeomGEOM: Energy-annotated molecular conformations
baker-laboratory / PLACERPLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
AIRI-Institute / NablaDFTnablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
OptiMaL-PSE-Lab / DeepDockCode related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules
HWaymentSteele / AF ClusterPredict multiple protein conformations using sequence clustering and AlphaFold2.
DeepGraphLearning / ConfGFImplementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
drorlab / PensaPENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
nf-core / HicAnalysis of Chromosome Conformation Capture data (Hi-C)
facebookresearch / Protein EbmEnergy-based models for atomic-resolution protein conformations
isayev / ANI1 DatasetA data set of 20 million calculated off-equilibrium conformations for organic molecules
delalamo / Af2 ConformationsA series of scripts that facilitate the prediction of protein structures in multiple conformations using AlphaFold2
patrickbryant1 / CfoldStructure prediction of alternative protein conformations
lujiarui / Str2StrCodebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
bytedance / ConfDiffOfficial Implemetation of ConfDiff (ICML'24) - Protein Conformation Generation via Force-Guided SE(3) Diffusion Models
lujiarui / EsmdiffCodebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)
whatyouhide / SaulData validation and conformation library for Elixir.
Wang-Lin-boop / GeminiMolIncorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
tiwarylab / Af2raveBoltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
