Alternatives and similar repositories for FS-Mol

Users that are interested in FS-Mol are comparing it to the libraries listed below

• HannesStark / 3DInfomax
  Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
  ☆170Updated 2 years ago
• PattanaikL / GeoMol
  ☆165Updated last year
• divelab / MoleculeX
  ☆171Updated 3 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆162Updated 3 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆143Updated last year
• gmum / huggingmolecules
  ☆124Updated 2 years ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆236Updated 3 years ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆276Updated last year
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆171Updated 4 years ago
• GLambard / Molecules_Dataset_Collection
  Collection of data sets of molecules for a validation of properties inference
  ☆113Updated 7 years ago
• wenhao-gao / mol_opt
  ☆224Updated last year
• microsoft / molecule-generation
  Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
  ☆313Updated last year
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆146Updated 2 years ago
• ardigen / MAT
  The official implementation of the Molecule Attention Transformer.
  ☆251Updated 5 years ago
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆134Updated 2 years ago
• drorlab / atom3d
  ATOM3D: tasks on molecules in three dimensions
  ☆315Updated 2 years ago
• nyu-dl / dl4chem-mgm
  ☆69Updated 3 years ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆129Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆198Updated 9 months ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆109Updated 2 years ago
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆203Updated 3 years ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆98Updated 2 years ago
• asarigun / awesome-denovo-papers
  Awesome De novo drugs design papers
  ☆90Updated 2 years ago
• hwwang55 / MolR
  Chemical-Reaction-Aware Molecule Representation Learning
  ☆80Updated 3 years ago
• molecule-one / megan
  Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
  ☆59Updated 2 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆131Updated last year
• binghong-ml / retro_star
  Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
  ☆158Updated 3 years ago
• ml-jku / clamp
  Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
  ☆106Updated last year
• deepchem / moleculenet
  Moleculenet.ai Datasets And Splits
  ☆105Updated 4 years ago
• BenevolentAI / MolBERT
  ☆143Updated 4 years ago