☆38Jan 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 6 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
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Updated this week
- Build coarse-grained mapping for molecules from a web-GUI☆19Sep 10, 2021Updated 4 years ago
- Tree Search Molecular Dynamics Simulation☆11Aug 25, 2019Updated 6 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆68Aug 2, 2026Updated last week
- Code for reviewers☆12Oct 8, 2024Updated last year
- 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☆188Sep 5, 2022Updated 3 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.
- learning coarse-grained force fields☆66Nov 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 last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆93Jan 27, 2025Updated last year
- Rigid Body Dynamics with OpenMM☆12May 29, 2018Updated 8 years ago
- Topoly Python test package☆10Sep 8, 2025Updated 11 months ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆75Aug 26, 2023Updated 2 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 7 months 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.
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆25Jul 28, 2026Updated last week
- Molecular mechanics systems and simulation data☆21Jun 3, 2024Updated 2 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆25Jan 16, 2026Updated 6 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 5 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆715Apr 21, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 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 3 weeks 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 3 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