GLAD-RUC / GGNN4ScienceLinks
☆129Updated last month
Alternatives and similar repositories for GGNN4Science
Users that are interested in GGNN4Science are comparing it to the libraries listed below
Sorting:
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆80Updated 2 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆123Updated 2 years ago
- A curated list of papers related to molecular diffusion models.☆52Updated 2 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆122Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆65Updated last year
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆25Updated last month
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆283Updated last year
- Papers about Structure-based Drug Design (SBDD)☆120Updated 8 months ago
- Official repository for MolCRAFT series☆111Updated 3 weeks ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆54Updated last year
- Triplet Graph Transformer☆47Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆194Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- List of Geometric GNNs for 3D atomic systems☆115Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆38Updated 4 months ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆48Updated last year
- GEOM: Energy-annotated molecular conformations☆229Updated 3 years ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆55Updated 7 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆49Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆114Updated 10 months ago
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆25Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 10 months ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆213Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆290Updated last year
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆96Updated 2 years ago
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆17Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆37Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆49Updated 11 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆102Updated last year