Rich-XGK / GTMGCLinks
Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).
☆18Updated 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☆76Updated last year
- Papers about Structure-based Drug Design (SBDD)☆132Updated 2 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆53Updated last year
- 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"☆70Updated last year
- Official repository for MolCRAFT series☆131Updated 3 weeks ago
- ☆142Updated 3 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆116Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆127Updated 2 years ago
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆63Updated last month
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆38Updated 4 months ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆39Updated 7 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆95Updated 7 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆98Updated 2 years ago
- A curated list of papers related to molecular diffusion models.☆68Updated 5 months ago
- ☆63Updated 5 months ago
- ☆33Updated 8 months ago
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆99Updated 2 years ago
- ☆26Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆117Updated last year
- structure-based explanation methods☆28Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆49Updated 2 years ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆121Updated 8 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆96Updated 5 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated 11 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆51Updated 2 years ago