OpenDrugAI / AttentiveFP

Related projects ⓘ

Alternatives and complementary repositories for AttentiveFP

• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆140Updated 2 years ago
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆168Updated 2 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆233Updated 3 weeks ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆126Updated 2 months ago
• divelab / MoleculeX
  ☆161Updated 2 years ago
• devalab / molgpt
  ☆134Updated last year
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆253Updated last year
• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆102Updated last year
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆197Updated 3 years ago
• kexinhuang12345 / MolTrans
  MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
  ☆188Updated 2 years ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆267Updated last year
• uta-smile / RetroXpert
  ☆63Updated 3 years ago
• idrugLab / FP-GNN
  ☆56Updated last year
• pyli0628 / MPG
  ☆43Updated last year
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆219Updated 10 months ago
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆183Updated last year
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆92Updated 2 months ago
• 595693085 / DGraphDTA
  a novel DTA predition method using graph neural network
  ☆70Updated 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.
  ☆155Updated last year
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆203Updated 2 years ago
• guaguabujianle / MGraphDTA
  ☆44Updated 2 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆167Updated 7 months ago
• asarigun / awesome-denovo-papers
  Awesome De novo drugs design papers
  ☆87Updated last year
• oxpig / DeLinker
  ☆117Updated 2 years ago
• SY575 / CMPNN
  ☆72Updated last year
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆154Updated last year
• jingraham / neurips19-graph-protein-design
  Generative Models for Graph-Based Protein Design
  ☆262Updated 3 years ago
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆85Updated 2 weeks ago
• jkwang93 / MCMG
  MCMG_V1
  ☆69Updated last year
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆127Updated last year