Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
☆58Oct 19, 2026Updated 2 weeks ago
Alternatives and similar repositories for GNNImplicitSolvent
Users that are interested in GNNImplicitSolvent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆24Jan 16, 2024Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆46Mar 13, 2023Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆185Oct 20, 2026Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆134Oct 5, 2026Updated 3 weeks ago
- ☆18Aug 5, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆18Oct 8, 2026Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- GPU accelerated free-energy perturbation engine☆14Updated this week
- Fast and Transferable MLIP Implicit Solvation☆20Oct 14, 2026Updated 2 weeks ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated last month
- Skipping the replica exchange ladder with normalizing flows☆13Feb 7, 2024Updated 2 years ago
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 6 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆90Jan 8, 2025Updated last year
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- LamNet: an Alchemical-Path-Aware Graph Neural Network to Accelerate Binding Free Energy Calculation☆14Jul 10, 2025Updated last year
- Run OpenMM with forces provided by any Python program☆44Dec 25, 2024Updated last year
- Experimental and calculated small molecule hydration free energies☆146Apr 3, 2026Updated 6 months ago
- OpenMM plugin to interface with PLUMED☆82Aug 31, 2026Updated 2 months ago
- ☆11Aug 7, 2023Updated 3 years ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 4 years ago
- ☆54Jan 17, 2026Updated 9 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Oct 26, 2026Updated last week
- A python package for efficient conformer sampling for transition states☆31Oct 19, 2026Updated 2 weeks 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.
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 3 years ago
- Machine Learning tools for Coarse Graining☆35Updated this week
- Deep Residual Learning for Molecular Force Fields☆13Aug 12, 2026Updated 2 months ago
- converting 3d molecular representations to 2d☆14Sep 10, 2026Updated last month
- ☆13May 24, 2026Updated 5 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆212May 14, 2026Updated 5 months ago
- An automated framework for generating optimized partial charges for molecules☆40Oct 26, 2026Updated last week
- Similarity pruning engine for conformational ensembles☆24Apr 28, 2026Updated 6 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Oct 16, 2026Updated 2 weeks 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.
- A python module to parse data out of ORCA output files☆10Aug 24, 2026Updated 2 months ago
- Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible mole…☆15Apr 2, 2026Updated 7 months ago
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- ☆14Updated this week
- Analysis of non-covalent interactions in MD trajectories☆72Jan 3, 2025Updated last year
- Sire Molecular Simulations Framework☆98Jul 17, 2023Updated 3 years ago
- Smooth 3D molecular descriptors from foundational ML interatomic potentials☆20Oct 6, 2026Updated 3 weeks ago