deepchem / torchchem

Related projects ⓘ

Alternatives and complementary repositories for torchchem

• nyu-dl / dl4chem-geometry
  ☆62Updated 5 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆67Updated 2 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
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 6 years ago
• wenhao-gao / askcos_synthesizability
  ☆27Updated 2 years ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆43Updated last year
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆67Updated 3 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
• deepchem / moleculenet
  Moleculenet.ai Datasets And Splits
  ☆90Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆30Updated 8 months ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆78Updated 4 years ago
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated 5 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• 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
• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆27Updated 7 years ago
• bioinf-jku / FCD
  Fréchet ChemNet Distance: A quality measure for generative models for molecules
  ☆72Updated 7 months ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆39Updated last year
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆35Updated 2 years ago
• SeongokRyu / Molecular-GAT
  Molecular-GAT
  ☆21Updated 6 years ago
• wenhao-gao / SynNet
  ☆84Updated last year
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆67Updated last year
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 5 years ago
• bayeslabs / genmol
  Molecular Structure Generation
  ☆22Updated 3 months ago
• nyu-dl / dl4chem-mgm
  ☆68Updated 2 years ago
• blondegeek / e3nn
  A modular framework for neural networks with Euclidean symmetry
  ☆11Updated 4 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆59Updated last month
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆45Updated 6 months ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆121Updated 3 months ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆135Updated 9 months ago