List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
☆295Jun 12, 2026Updated this week
Alternatives and similar repositories for awesome-AI4MolConformation-MD
Users that are interested in awesome-AI4MolConformation-MD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- RNA, mRNA, DNA, Peptide, Protein, Antibody and Complex | Folding☆44Nov 20, 2025Updated 6 months ago
- List of papers about Proteins Design using Deep Learning☆1,931May 30, 2026Updated 2 weeks ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆274Apr 27, 2025Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆174Feb 6, 2026Updated 4 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 5 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Generative modeling of molecular dynamics trajectories☆218Mar 22, 2026Updated 2 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆943Updated this week
- Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)☆80May 27, 2026Updated 2 weeks ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆528Mar 22, 2026Updated 2 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆60Dec 16, 2025Updated 5 months ago
- Fast protein backbone generation with SE(3) flow matching.☆326Jul 19, 2024Updated last year
- Generative diverse protein backbones by protein language model☆35Feb 27, 2026Updated 3 months ago
- Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks☆34Jun 9, 2024Updated 2 years ago
- Colab Notebooks covering deep learning tools for biomolecular structure prediction and design☆689Apr 17, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Awesome Protein Representation Learning☆684Nov 16, 2024Updated last year
- AI-powered ab initio biomolecular dynamics simulation☆575Feb 18, 2025Updated last year
- Official Implemetation of ConfDiff (ICML'24) - Protein Conformation Generation via Force-Guided SE(3) Diffusion Models☆85Sep 12, 2024Updated last year
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆264Jul 24, 2025Updated 10 months ago
- Saprot: Protein Language Model with Structural Alphabet (AA+3Di)☆604Mar 8, 2026Updated 3 months ago
- ☆52Jan 2, 2025Updated last year
- Generate intrinsically disordered peptide conformations via machine learning☆25May 26, 2024Updated 2 years ago
- Bilingual Language Model for Protein Sequence and Structure☆310Mar 6, 2026Updated 3 months ago
- ☆229Mar 2, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆161May 14, 2025Updated last year
- Official repository for DiffPepBuilder and DiffPepDock tools☆128Oct 24, 2025Updated 7 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆250Sep 29, 2025Updated 8 months ago
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- A protein structure dataset that combines 3D atomic coordinates with biophysical and evolutionary properties for every atom in every "cle…☆38Jul 25, 2024Updated last year
- ☆15Mar 28, 2025Updated last year
- Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks☆10Jun 13, 2022Updated 4 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- The Family of Diffusion Protein Language Models (DPLM)☆336Jul 25, 2025Updated 10 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆1,934May 6, 2026Updated last month
- Official repository of ReactZyme☆42Oct 12, 2024Updated last year
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 10 months ago
- Graphormer Based Protein Sequence Design☆26Feb 2, 2024Updated 2 years ago
- Toolkit for alphafold3 input and output files☆104Jun 5, 2026Updated last week
- ☆16Oct 27, 2024Updated last year
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆330Oct 6, 2025Updated 8 months ago