Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Reports)
☆73Nov 12, 2025Updated 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)☆16Nov 28, 2023Updated 2 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆32May 6, 2024Updated 2 years ago
- ☆22May 9, 2025Updated last year
- a deep learning architecture for RNA-ligand binding sites prediction☆18Jan 21, 2024Updated 2 years ago
- to assess structural quality of RNA using 3D CNN☆15Aug 17, 2018Updated 7 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A 3D-equivariant neural network for protein structure accuracy estimation☆22Feb 24, 2023Updated 3 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆46Jun 14, 2023Updated 3 years ago
- Clusters protein chains based on CA distance difference☆18Jun 5, 2026Updated last month
- List of Geometric GNNs for 3D atomic systems☆122Feb 29, 2024Updated 2 years ago
- ☆67Jun 14, 2025Updated last year
- RNA 3D structure prediction using multiple sequence alignment information docs @ http://EvoClustRNA.rtfd.io☆14Nov 3, 2022Updated 3 years ago
- ☆40Dec 15, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆179Apr 6, 2023Updated 3 years ago
- ☆15Jan 27, 2025Updated last year
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- Pipeline for generating reference and perturbed sequences for input into predictive models.☆12Nov 15, 2024Updated last year
- Protein Sequence Evolutionary Information Language Model☆14Oct 5, 2023Updated 2 years ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆59May 6, 2024Updated 2 years ago
- A novel method that quantitatively evaluates the impact of PLM in PLI predictions.☆12Sep 14, 2023Updated 2 years ago
- A dataset for training and benchmarking deep learning models for RNA structure prediction☆68May 8, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Jan 3, 2024Updated 2 years ago
- Interactive Protein Sequence VIsualization/Viewer - Interactive Circos☆11Jun 5, 2026Updated last month
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆35Mar 29, 2024Updated 2 years ago
- ARES implement in PyTorch☆17Feb 27, 2024Updated 2 years ago
- Nature Methods: RhoFold+, Accurate RNA 3D structure prediction using a language model-based deep learning approach☆243May 29, 2025Updated last year
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆27Apr 25, 2026Updated 2 months ago
- Reinforcement Learning-Guided Polymer Gen- eration for Multi-Objective Gas Membrane Discovery☆16Jun 5, 2026Updated last month
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆144Jul 16, 2025Updated last year
- Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design☆101Oct 15, 2025Updated 9 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Open source code for TankBind. Galixir Tenchnologies☆185Nov 1, 2023Updated 2 years ago
- ☆15Apr 9, 2026Updated 3 months ago
- The official codes and implementations of HimGNN model in paper:"HimGNN:a novel hierarchical molecular representations learning framewor…☆23Aug 30, 2023Updated 2 years ago
- [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen☆56Jun 20, 2024Updated 2 years ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆327Jun 13, 2025Updated last year
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated 10 months ago
- Analysis and design of protein-protein or protein-peptide interactions based on atlas database.☆15Sep 27, 2022Updated 3 years ago