junxia97 / Mole-BERTLinks
[ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
☆125Updated 2 years ago
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)☆198Updated 3 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆116Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆85Updated 4 months ago
- Papers about Structure-based Drug Design (SBDD)☆125Updated last month
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule ’s Ground-State Conformation (ICLR2024 Spotlight).☆17Updated 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…☆56Updated 8 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆71Updated last year
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆215Updated 2 years ago
- ☆133Updated 3 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆297Updated last year
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆125Updated 2 years ago
- A curated list of papers related to molecular diffusion models.☆59Updated 3 months ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆45Updated 9 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- Triplet Graph Transformer☆46Updated 2 weeks ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆290Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated last year
- GEOM: Energy-annotated molecular conformations☆232Updated 3 years ago
- ☆49Updated 3 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆176Updated 9 months ago
- Implementation of Fragment-based Pretraining and Finetuning on Molecular Graphs (NeurIPS 2023)☆21Updated last year
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Updated 3 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 7 months ago
- The official implementation of dual-view molecule pre-training.☆42Updated 3 years ago