Rich-XGK / GTMGCLinks
Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).
☆17Updated last year
Alternatives and similar repositories for GTMGC
Users that are interested in GTMGC are comparing it to the libraries listed below
Sorting:
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆56Updated 10 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆66Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆42Updated 9 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆118Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 8 months ago
- Implementation of Fragment-based Pretraining and Finetuning on Molecular Graphs (NeurIPS 2023)☆20Updated 11 months ago
- Papers about Structure-based Drug Design (SBDD)☆114Updated 5 months ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆36Updated 2 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆46Updated last year
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆21Updated last month
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆68Updated last week
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆86Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 8 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆69Updated last year
- ☆16Updated 11 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆46Updated last year
- ☆31Updated 11 months ago
- 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
- Official repository for MolCRAFT series☆89Updated last week
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆42Updated 5 months ago
- Llamole: Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning☆24Updated 7 months ago
- ☆11Updated 7 months ago
- ☆25Updated 2 years ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 3 months ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated last year
- The official implementation of dual-view molecule pre-training.☆41Updated 3 years ago