chao1224 / GraphMVPLinks
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
☆190Updated 2 years ago
Alternatives and similar repositories for GraphMVP
Users that are interested in GraphMVP are comparing it to the libraries listed below
Sorting:
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆118Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 8 months ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆111Updated 8 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆281Updated last year
- 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
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆122Updated last year
- Papers about Structure-based Drug Design (SBDD)☆112Updated 5 months ago
- ☆166Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆224Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆152Updated 2 years ago
- ☆183Updated 2 years ago
- ☆65Updated 4 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆166Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆137Updated 2 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆77Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆262Updated last year
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆54Updated 4 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆104Updated 11 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆309Updated last year
- ☆151Updated last year
- ☆127Updated 7 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆69Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆189Updated 2 years ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆211Updated 2 years ago
- ☆159Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆122Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆262Updated last year
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆209Updated 2 years ago