GLAD-RUC / GGNN4Science
☆99Updated last month
Related projects ⓘ
Alternatives and complementary repositories for GGNN4Science
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆102Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆219Updated 10 months ago
- ☆17Updated last month
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆113Updated 5 months ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆203Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆69Updated 6 months ago
- GEOM: Energy-annotated molecular conformations☆203Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆253Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆25Updated 5 months ago
- Papers about Structure-based Drug Design (SBDD)☆85Updated 2 weeks ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆168Updated 2 years ago
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆15Updated 7 months ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆46Updated last year
- List of Geometric GNNs for 3D atomic systems☆93Updated 8 months ago
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆87Updated 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…☆53Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆24Updated 5 months ago
- ☆50Updated 6 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated 2 months ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆92Updated 2 months ago
- An awesome & curated list of docking papers☆78Updated this week
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆250Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆28Updated 2 months ago
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆15Updated last week
- ☆134Updated last year
- This is the official implementation of the paper: Fractional Denoising for 3D Molecular Pre-training☆18Updated 7 months ago
- Awesome papers related to generative molecular modeling and design.☆299Updated 4 months ago
- Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through M…☆166Updated last week