Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
☆56Apr 30, 2025Updated last year
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
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated 2 months ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆180Updated this week
- Machine Learning tools for Coarse Graining☆32Aug 18, 2026Updated 2 weeks ago
- 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.
- ☆23Jul 29, 2026Updated last month
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆89Jan 8, 2025Updated last year
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- Agent-driven molecular optimization over chemical space, using Rowan for property scoring and RDKit for constraint-aware candidate design…☆22Aug 18, 2026Updated 2 weeks ago
- ☆54Jan 17, 2026Updated 7 months ago
- Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning po…☆25Updated this week
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 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.
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆208May 14, 2026Updated 3 months ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Aug 13, 2026Updated 2 weeks ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 4 months ago
- A Generative Model for Molecules in 3D Space☆12Nov 10, 2021Updated 4 years ago
- ☆10Jun 20, 2024Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆69Updated this week
- 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.
- A library to align rigid molecules and clusters☆13Aug 8, 2026Updated 3 weeks ago
- Experimental and calculated small molecule hydration free energies☆142Apr 3, 2026Updated 4 months ago
- 3D molecular fingerprints (E3FP) paper repo☆15Mar 14, 2021Updated 5 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated 2 years ago
- ☆13May 24, 2026Updated 3 months ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 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
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 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.
- ☆15Aug 8, 2025Updated last year
- ☆18Aug 5, 2023Updated 3 years ago
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆21May 16, 2026Updated 3 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆126Jul 28, 2026Updated last month
- ☆32May 12, 2026Updated 3 months ago
- Python library to determine the point group of molecular geometries☆13Aug 23, 2026Updated last week