Alternatives and similar repositories for GeoMol:

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

• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆137Updated 11 months ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆258Updated 11 months ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆209Updated 2 years 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.
  ☆159Updated last year
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆106Updated last year
• divelab / MoleculeX
  ☆164Updated 2 years ago
• drorlab / DIPS
  Database of Interacting Protein Structures (DIPS)
  ☆96Updated 11 months ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆122Updated 5 months ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆143Updated 2 years ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆89Updated last year
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆231Updated last year
• gnina / models
  Trained caffe models
  ☆85Updated last year
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆277Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆170Updated 9 months ago
• wenhao-gao / mol_opt
  ☆192Updated 7 months ago
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
  ☆185Updated 4 months ago
• Genentech / equifold
  Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation
  ☆119Updated 2 years ago
• shuyana / DiffusionProteinLigand
  ☆78Updated 10 months ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆98Updated 10 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆161Updated last month
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆152Updated 5 months ago
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆98Updated last month
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆76Updated 2 months ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆77Updated last year
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆145Updated 3 months ago
• ketatam / DiffDock-PP
  Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
  ☆195Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆92Updated last month
• DeepGraphLearning / DiffPack
  Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing
  ☆81Updated last year
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆241Updated 5 months ago
• nyu-dl / dl4chem-mgm
  ☆68Updated 2 years ago