junxia97 / Mole-BERTLinks
[ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
☆118Updated last year
Alternatives and similar repositories for Mole-BERT
Users that are interested in Mole-BERT are comparing it to the libraries listed below
Sorting:
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆190Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆112Updated 5 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆111Updated 8 months ago
- 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
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆17Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆56Updated 10 months ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆122Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated 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
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 8 months ago
- ☆127Updated 7 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆86Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆66Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆262Updated last year
- ☆65Updated 4 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆281Updated last year
- Implementation of Fragment-based Pretraining and Finetuning on Molecular Graphs (NeurIPS 2023)☆20Updated 11 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆69Updated last year
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆42Updated 5 months ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆42Updated 8 months ago
- GEOM: Energy-annotated molecular conformations☆224Updated 3 years ago
- The official implementation of dual-view molecule pre-training.☆41Updated 3 years ago
- A curated list of papers related to molecular diffusion models.☆36Updated last week
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆104Updated 11 months ago
- ☆25Updated 2 years ago
- ☆151Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆68Updated this week
- List of Geometric GNNs for 3D atomic systems☆106Updated last year