Alternatives and similar repositories for MoleculeX

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

• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆155Updated 2 years ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆226Updated 3 years ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆129Updated 9 months ago
• HannesStark / 3DInfomax
  Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
  ☆168Updated last year
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆138Updated 2 years ago
• PattanaikL / GeoMol
  ☆160Updated last year
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆140Updated last year
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆98Updated 4 years ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆200Updated 4 years ago
• microsoft / FS-Mol
  FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…
  ☆168Updated 2 years ago
• gmum / huggingmolecules
  ☆123Updated last year
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆190Updated 2 years ago
• uta-smile / RetroXpert
  ☆65Updated 4 years ago
• wenhao-gao / mol_opt
  ☆213Updated last year
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• yvquanli / TrimNet
  Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "
  ☆53Updated last year
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆125Updated 2 years ago
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆281Updated last year
• zetayue / MXMNet
  Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"
  ☆73Updated last year
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆167Updated 3 years ago
• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆201Updated 2 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆260Updated 7 months ago
• hwwang55 / MolR
  Chemical-Reaction-Aware Molecule Representation Learning
  ☆77Updated 3 years ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆46Updated 4 years ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆110Updated last year
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆112Updated 9 months ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆182Updated 3 years ago
• deepchem / moleculenet
  Moleculenet.ai Datasets And Splits
  ☆101Updated 4 years ago
• wengong-jin / nips17-rexgen
  Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
  ☆153Updated 6 years ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆90Updated 2 years ago