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 8 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:
- Multimodal Pretraining for Unsupervised Protein Representation Learning☆22Updated 11 months ago
- Neural relational inference for molecular dynamics simulations☆57Updated 2 years ago
- pLM-informed E(3) equivariant deep graph neural networks for protein-nucleic acid binding site prediction☆22Updated last year
- ☆44Updated last year
- Molecular Hypergraph Neural Network☆38Updated last week
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆67Updated 7 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆45Updated 6 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 4 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆85Updated 5 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- ☆48Updated 6 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆70Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆63Updated 11 months ago
- A geometry-complete SE(3)-equivariant perceptron network (GCPNet) for 3D graphs. (Bioinformatics)☆47Updated 2 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆50Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆122Updated last year
- ☆57Updated 2 years ago
- Benchmarking code accompanying the release of `bioemu`☆32Updated last week
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆43Updated 3 weeks ago
- ☆78Updated last year
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆93Updated 7 months ago
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆25Updated this week
- ☆29Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated last year
- ☆83Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆85Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆41Updated 2 years ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆26Updated last year