Sampling-based approach to analyse neural networks using TensorFlow
☆23Apr 10, 2019Updated 7 years ago
Alternatives and similar repositories for ThermodynamicAnalyticsToolkit
Users that are interested in ThermodynamicAnalyticsToolkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Jan 23, 2019Updated 7 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- A package for molecular dynamics analysis and parallel tempering in GROMACS☆11May 25, 2021Updated 5 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Aug 3, 2024Updated last year
- ☆21Jul 16, 2020Updated 5 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.
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 9 months ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆17Aug 1, 2025Updated 9 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM☆38May 28, 2025Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 4 years ago
- Running ImJoy plugins in Jupyter notebooks☆11Jan 10, 2023Updated 3 years ago
- ☆13Mar 26, 2024Updated 2 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Collection of code and data related to the CHAMPS kaggle competition☆11Apr 6, 2022Updated 4 years ago
- A collection of heat engines, based on the OpenAI Gym environment framework for use with reinforcement learning applications.☆15Dec 20, 2021Updated 4 years ago
- TensorFlow implementation of entropy SGD☆12Aug 9, 2018Updated 7 years ago
- ☆13Apr 15, 2026Updated last month
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆10Jun 16, 2022Updated 3 years ago
- ☆10Oct 14, 2025Updated 7 months ago
- Source code for "Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome inter…☆13Jun 17, 2022Updated 3 years ago
- Statistical Mechanics for Chemistry and Biology☆13May 4, 2026Updated 3 weeks ago
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆31Dec 16, 2023Updated 2 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.
- Spatial and Action Based Resolver☆13Jan 18, 2019Updated 7 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated 11 months ago
- Boosting Docking-Based Virtual Screening with Deep Learning☆32Apr 2, 2020Updated 6 years ago
- An R package implementing the NetEMD and NetDis network comparison measures☆14Jun 9, 2022Updated 3 years ago
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- OpenMM plugin to define forces with neural networks☆31Jan 9, 2020Updated 6 years ago
- The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …☆37Mar 6, 2026Updated 2 months ago
- Unsupervised learning of structure in systems of interacting particles.☆13Nov 13, 2023Updated 2 years ago
- ☆11May 13, 2018Updated 8 years 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.
- A bridge between Biotite and OpenMM☆15Mar 16, 2025Updated last year
- pyHPC workshop☆11May 17, 2022Updated 4 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Mar 11, 2026Updated 2 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- An intuitive Python 3 package to develop applications with NVIDIA Clara Deploy☆14Oct 12, 2021Updated 4 years ago
- R Package for Spatial Conformal Prediction☆10Aug 6, 2022Updated 3 years ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago