learningmatter-mit / geom

Related projects ⓘ

Alternatives and complementary repositories for geom

• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆219Updated 10 months ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆87Updated last year
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆268Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆86Updated 2 weeks ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆257Updated 9 months ago
• HannesStark / 3DInfomax
  Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
  ☆155Updated last year
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆303Updated 7 months ago
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆183Updated last year
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆170Updated 2 years ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆93Updated 8 months ago
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆113Updated 5 months ago
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆250Updated last year
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
  ☆181Updated 2 months ago
• devalab / molgpt
  ☆134Updated last year
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆161Updated 3 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆167Updated 7 months ago
• PattanaikL / GeoMol
  ☆154Updated 8 months ago
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆304Updated 4 months ago
• wenhao-gao / mol_opt
  ☆184Updated 6 months ago
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆40Updated 4 months ago
• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆102Updated last year
• MolecularAI / Chemformer
  ☆213Updated 2 months ago
• gnina / models
  Trained caffe models
  ☆82Updated last year
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆253Updated last year
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆224Updated 3 months ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆135Updated 9 months ago
• divelab / MoleculeX
  ☆161Updated 2 years ago
• ketatam / DiffDock-PP
  Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
  ☆194Updated 10 months ago
• KyGao / awesome-docking
  An awesome & curated list of docking papers
  ☆78Updated this week
• HannesStark / FlowSite
  Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …
  ☆88Updated 3 months ago