Alternatives and similar repositories for 3DInfomax

Users that are interested in 3DInfomax are comparing it to the libraries listed below

• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆118Updated last year
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆190Updated 2 years ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆224Updated 3 years ago
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆112Updated 5 months ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆91Updated 2 years ago
• PattanaikL / GeoMol
  ☆159Updated last year
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆106Updated last year
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆129Updated 8 months ago
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆262Updated last year
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆108Updated last year
• divelab / MoleculeX
  ☆166Updated 3 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆166Updated 3 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆183Updated 3 months ago
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆281Updated last year
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆56Updated 10 months ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆309Updated last year
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆139Updated last year
• huankoh / PSICHIC
  PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…
  ☆104Updated 11 months ago
• vsomnath / graphretro
  Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
  ☆51Updated last year
• microsoft / FS-Mol
  FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…
  ☆168Updated 2 years ago
• microsoft / DVMP
  The official implementation of dual-view molecule pre-training.
  ☆41Updated 3 years ago
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆334Updated last year
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆152Updated 2 years ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆262Updated last year
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆111Updated 8 months ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆137Updated 2 years ago
• uta-smile / RetroXpert
  ☆65Updated 4 years ago
• wenhao-gao / mol_opt
  ☆209Updated last year
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
  ☆202Updated 8 months ago
• AlgoMole / MolCRAFT
  Official repository for MolCRAFT series
  ☆89Updated last week