XieResearchGroup / Physics-aware-Multiplex-GNNLinks
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
☆72Updated 11 months ago
Alternatives and similar repositories for Physics-aware-Multiplex-GNN
Users that are interested in Physics-aware-Multiplex-GNN are comparing it to the libraries listed below
Sorting:
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year
- Neural relational inference for molecular dynamics simulations☆58Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆48Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated 10 months ago
- Molecular Hypergraph Neural Network☆38Updated 3 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆48Updated last week
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆47Updated 2 years ago
- pLM-informed E(3) equivariant deep graph neural networks for protein-nucleic acid binding site prediction☆22Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 8 months ago
- ☆55Updated 2 months ago
- ☆60Updated 2 years ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 3 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- A GFlowNet with a chemical synthesis action space.☆94Updated 8 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
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- my own studied materials and scripts☆54Updated 5 months ago
- ☆64Updated 3 months ago
- List of Geometric GNNs for 3D atomic systems☆116Updated last year
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆51Updated 2 years ago
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆26Updated last week
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- ☆78Updated last year
- Papers about Structure-based Drug Design (SBDD)☆125Updated last month
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆49Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 4 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆24Updated last month