Alternatives and similar repositories for mol_opt

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

• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆265Updated last year
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆227Updated 3 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆140Updated last year
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆311Updated last year
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆155Updated 2 years ago
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆268Updated last year
• devalab / molgpt
  ☆152Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆114Updated 6 months ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆110Updated last year
• binghong-ml / retro_star
  Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
  ☆151Updated 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.
  ☆168Updated last year
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆90Updated 2 years ago
• PattanaikL / GeoMol
  ☆160Updated last year
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆62Updated 4 months ago
• molML / s4-for-de-novo-drug-design
  The official codebase of the paper "Chemical language modeling with structured state space sequence models"
  ☆79Updated 10 months ago
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆125Updated 2 years ago
• alxfgh / Large-Language-Models-in-Chemistry
  Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…
  ☆64Updated 2 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆188Updated last month
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆282Updated 2 years ago
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆120Updated last year
• divelab / MoleculeX
  ☆167Updated 3 years ago
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆191Updated 2 years ago
• asarigun / awesome-denovo-papers
  Awesome De novo drugs design papers
  ☆87Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆187Updated 4 months ago
• gnina / models
  Trained caffe models
  ☆91Updated last year
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆335Updated last year
• AlgoMole / MolCRAFT
  Official repository for MolCRAFT series
  ☆96Updated 2 weeks ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated 10 months ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆108Updated last year
• torchmd / torchmd-net
  Training neural network potentials
  ☆413Updated last week