mdml: Deep Learning for Molecular Simulations
☆55May 17, 2025Updated last year
Alternatives and similar repositories for mdml
Users that are interested in mdml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆62Apr 6, 2026Updated last month
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- ☆26May 12, 2026Updated last week
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆23Oct 31, 2025Updated 6 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
- 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.
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆62May 11, 2026Updated 2 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆118May 1, 2026Updated 3 weeks ago
- Fold Conditioned protein design pipeline based on AF2Multimer Hallucination☆52Mar 25, 2026Updated 2 months ago
- Deep generative modeling of protein structural ensembles☆37Updated this week
- Disordered protein ensemble prediction☆14Apr 2, 2026Updated last month
- Molecular Dynamics for Experimentalists☆69Apr 17, 2026Updated last month
- Software package for FEP☆23Mar 3, 2026Updated 2 months ago
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 5 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.
- Efficient manipulation of protein structures in Python☆68Sep 27, 2025Updated 7 months ago
- ☆45Jan 10, 2024Updated 2 years ago
- A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation☆123Jan 28, 2026Updated 3 months ago
- Official open-source of Accurate structure prediction of immune proteins using parameter-efficient transfer learning☆23Mar 19, 2025Updated last year
- Model for predicting micro-millisecond motions from protein sequence and/or structure☆79May 15, 2026Updated last week
- ☆12May 16, 2020Updated 6 years ago
- Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.☆26Aug 15, 2024Updated last year
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆149Feb 12, 2025Updated last year
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 3 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.☆90Jun 23, 2024Updated last year
- ☆37Oct 14, 2024Updated last year
- Neural relational inference for molecular dynamics simulations☆60May 30, 2023Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆85Jan 8, 2025Updated last year
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Aug 27, 2024Updated last year
- ☆68Apr 28, 2025Updated last year
- Structure prediction and design of proteins with noncanonical amino acids☆132Feb 1, 2026Updated 3 months ago
- Protein representation and design under a single training scheme☆24May 17, 2026Updated last week
- Let LLM run your MDs.☆260Sep 18, 2025Updated 8 months 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.
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆217Apr 13, 2026Updated last month
- Computation of the drug-target relative residence times from RAMD simulations☆22Aug 29, 2024Updated last year
- protein structure generation with sparse all-atom denoising models☆62Apr 23, 2026Updated last month
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- ☆13Apr 1, 2026Updated last month
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 2 years ago
- Convert coarse-grained protein structure to all-atom model☆57Jun 7, 2025Updated 11 months ago