☆39Jan 31, 2022Updated 4 years ago
Alternatives and similar repositories for Coarse-Graining-Auto-encoders
Users that are interested in Coarse-Graining-Auto-encoders are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago
- ☆21Aug 16, 2019Updated 7 years ago
- ☆10Mar 31, 2023Updated 3 years ago
- Bondorder and formal charge determination for molecules☆10Jan 16, 2022Updated 4 years ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 6 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Oct 1, 2026Updated last week
- Build coarse-grained mapping for molecules from a web-GUI☆20Sep 10, 2021Updated 5 years ago
- Tree Search Molecular Dynamics Simulation☆11Aug 25, 2019Updated 7 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆69Aug 2, 2026Updated 2 months ago
- Code for reviewers☆12Oct 8, 2024Updated 2 years ago
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆32Nov 30, 2017Updated 8 years ago
- Pytorch differentiable molecular dynamics☆187Sep 5, 2022Updated 4 years 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.
- learning coarse-grained force fields☆65Nov 30, 2021Updated 4 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆49Aug 19, 2024Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆94Jan 27, 2025Updated last year
- Rigid Body Dynamics with OpenMM☆12May 29, 2018Updated 8 years ago
- Topoly Python test package☆10Sep 8, 2025Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆76Aug 26, 2023Updated 3 years ago
- ☆12Jun 16, 2023Updated 3 years ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Jan 12, 2021Updated 5 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 9 months 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.
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆25Sep 29, 2026Updated last week
- Molecular mechanics systems and simulation data☆20Jun 3, 2024Updated 2 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆25Jan 16, 2026Updated 8 months ago
- Repository for Deterministic Particle Flow Control framework☆10Nov 13, 2022Updated 3 years ago
- Deterministic particle dynamics for simulating Fokker-Planck probability flows☆26Mar 7, 2023Updated 3 years ago
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- Robust NN MD simulator☆21Aug 3, 2023Updated 3 years ago
- Data-driven modeling of chaotic systems in the form of SDEs and nonlinear observation maps☆19Aug 13, 2020Updated 6 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆719Apr 21, 2026Updated 5 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 2 months ago
- Official implementation of spectrum bifurcation renormalization group(SBRG), which is suitable for quantum simulation on strong disordere…☆11Feb 23, 2021Updated 5 years ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 4 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 6 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago