Alternatives and similar repositories for moleculenet:

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

• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆137Updated last year
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆95Updated 4 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 6 years ago
• PattanaikL / GeoMol
  ☆154Updated 11 months ago
• divelab / MoleculeX
  ☆164Updated 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
• BenevolentAI / MolBERT
  ☆129Updated 3 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆172Updated 8 months ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆171Updated 3 years ago
• 595693085 / DGraphDTA
  a novel DTA predition method using graph neural network
  ☆74Updated last year
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆174Updated this week
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆145Updated 2 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆90Updated 5 years ago
• yvquanli / TrimNet
  Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "
  ☆51Updated last year
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆147Updated last year
• 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
• nyu-dl / dl4chem-mgm
  ☆68Updated 2 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆147Updated 4 months ago
• devalab / molgpt
  ☆134Updated last year
• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆35Updated last year
• oxpig / DeLinker
  ☆121Updated 2 years ago
• pcko1 / Deep-Drug-Coder
  A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…
  ☆187Updated last year
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆213Updated 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…
  ☆122Updated 6 months ago
• wenhao-gao / SynNet
  ☆87Updated 2 years ago
• Dierme / latent-gan
  An implementation of the Latent Gan as discribed in the publication [cite]
  ☆60Updated 3 years ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆106Updated last year
• kheyer / Retrosynthesis-Prediction
  Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
  ☆57Updated 5 years ago