junxia97 / Mole-BERT
[ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
☆110Updated last year
Alternatives and similar repositories for Mole-BERT:
Users that are interested in Mole-BERT are comparing it to the libraries listed below
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆180Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆93Updated 2 months ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆100Updated 5 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆77Updated 9 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆88Updated last year
- 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
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆116Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 10 months ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆127Updated 5 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆43Updated 6 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆234Updated last year
- GEOM: Energy-annotated molecular conformations☆213Updated 2 years ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆49Updated 3 weeks ago
- ☆118Updated 3 months ago
- The official implementation of dual-view molecule pre-training.☆39Updated 3 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆65Updated 9 months ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆207Updated last year
- ☆22Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆33Updated 5 months ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆26Updated last week
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆16Updated 10 months ago
- ☆63Updated 3 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆264Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 5 months ago
- ☆46Updated 2 years ago
- ☆32Updated 8 months ago
- Implementation of Fragment-based Pretraining and Finetuning on Molecular Graphs (NeurIPS 2023)☆18Updated 8 months ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆38Updated 2 months ago
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆82Updated 4 months ago