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☆71Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆51Updated last year
- Papers about Structure-based Drug Design (SBDD)☆124Updated 2 weeks ago
- 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 ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆84Updated 3 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆125Updated 2 years ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆37Updated 5 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- Official repository for MolCRAFT series☆115Updated 2 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆49Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- ☆139Updated last month
- 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
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- ☆64Updated 3 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆36Updated 2 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆48Updated 2 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆104Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆91Updated 5 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆66Updated 2 years ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 7 months ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆42Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆55Updated last year
- ☆58Updated 2 years ago
- Triplet Graph Transformer☆46Updated last year
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆50Updated 2 weeks ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- MDM☆56Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆34Updated last year