Alternatives and similar repositories for dl4chem-geometry:

Users that are interested in dl4chem-geometry are comparing it to the libraries listed below

• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆35Updated last year
• nyu-dl / dl4chem-mgm
  ☆68Updated 2 years 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
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆45Updated 8 months ago
• nyu-dl / conditional-molecular-design-ssvae
  ☆50Updated 7 months ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 6 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆69Updated 2 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆39Updated last year
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated 7 months ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆94Updated 4 years ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆66Updated 2 years ago
• SeongokRyu / Molecular-GAT
  Molecular-GAT
  ☆21Updated 6 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆76Updated 3 years ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆44Updated 3 years ago
• drorlab / DIPS
  Database of Interacting Protein Structures (DIPS)
  ☆96Updated 11 months ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆66Updated 3 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 5 years ago
• wengong-jin / chemprop
  Chemical Property Prediction with Graph Convolutional Networks
  ☆60Updated 4 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 6 years ago
• SeongokRyu / augmented-GCN
  ☆59Updated 6 years ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆62Updated 2 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 7 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆54Updated last year
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆28Updated 3 years 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
• guanjq / confopt_official
  The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)
  ☆36Updated 2 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago