tencent-alchemy / Alchemy

Related projects ⓘ

Alternatives and complementary repositories for Alchemy

• yongqyu / MolGAN-pytorch
  Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)
  ☆165Updated 6 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆161Updated 3 years ago
• pfnet-research / graph-nvp
  GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
  ☆91Updated 2 years ago
• wengong-jin / iclr19-graph2graph
  Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)
  ☆148Updated 5 years ago
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆93Updated 3 years ago
• divelab / MoleculeX
  ☆161Updated 2 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆140Updated 2 years ago
• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆184Updated last year
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆130Updated last year
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆127Updated last year
• nyu-dl / dl4chem-mgm
  ☆68Updated 2 years ago
• ifding / graph-neural-networks
  Graph Neural Networks for Quantum Chemistry
  ☆126Updated 6 years ago
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆118Updated last year
• uta-smile / RetroXpert
  ☆63Updated 3 years ago
• gasteigerjo / dimenet
  DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…
  ☆296Updated last year
• kevinid / molecule_generator
  Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
  ☆135Updated 5 years ago
• wengong-jin / nips17-rexgen
  Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
  ☆145Updated 6 years ago
• Networks-Learning / nevae
  Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
  ☆54Updated 4 years ago
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆151Updated 5 years ago
• hanjq17 / GMN
  [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".
  ☆58Updated 4 months ago
• SeongokRyu / augmented-GCN
  ☆59Updated 6 years ago
• blackmints / 3DGCN
  Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
  ☆55Updated 5 years ago
• soumyasanyal / mt-cgcnn
  NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…
  ☆58Updated 6 months ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆45Updated 3 years ago
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆168Updated 2 years ago
• nicola-decao / MolGAN
  Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs
  ☆260Updated last year
• nyu-dl / dl4chem-geometry
  ☆62Updated 5 years ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆43Updated 3 years ago
• YKQ98 / Matformer
  Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)
  ☆81Updated 11 months ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆197Updated 3 years ago