Alternatives and similar repositories for molgym

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

• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆80Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆141Updated last year
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated last year
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆99Updated 4 years ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆47Updated last year
• gmh14 / data_efficient_grammar
  [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
  ☆96Updated 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…
  ☆129Updated last year
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated last year
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆79Updated 2 years ago
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆132Updated 2 years ago
• Ryan-Rhys / The-Photoswitch-Dataset
  Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…
  ☆87Updated 2 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• divelab / MoleculeX
  ☆169Updated 3 years ago
• PattanaikL / GeoMol
  ☆161Updated last year
• binghong-ml / retro_star
  Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
  ☆153Updated 3 years ago
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆135Updated 3 years ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆266Updated last year
• aksub99 / molecular-vae
  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆65Updated 4 years ago
• noegroup / paper_boltzmann_generators
  ☆88Updated 3 years ago
• gmum / huggingmolecules
  ☆124Updated last year
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆142Updated 2 years ago
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• wenhao-gao / mol_opt
  ☆219Updated last year
• ml-jku / mhn-react
  Modern Hopfield Network (MHN) for template relevance prediction
  ☆45Updated last year
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆46Updated 4 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆77Updated 6 years ago
• aamini / chemprop
  Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…
  ☆123Updated 4 years ago