Machine Learning tools for Coarse Graining
☆31Jun 2, 2026Updated last week
Alternatives and similar repositories for mlcg
Users that are interested in mlcg are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Alacritty Editor☆40Sep 19, 2022Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆26Jul 19, 2021Updated 4 years ago
- TUI for browsing, canceling, and inspecting SLURM jobs☆13Nov 13, 2023Updated 2 years ago
- ☆12Jan 1, 2019Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- bitmap font☆14Jun 17, 2020Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆22Jun 6, 2024Updated 2 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- Tutorials for the book.☆17Feb 16, 2022Updated 4 years ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 9 months ago
- ☆14Oct 16, 2022Updated 3 years ago
- Molecular mechanics systems and simulation data☆21Jun 3, 2024Updated 2 years ago
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 11 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- PKSmart: Predicting PK properties using Chemical Structures☆21Sep 26, 2025Updated 8 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆43Mar 13, 2023Updated 3 years ago
- A generic solver for Ornstein-Zernike equations from liquid state theory☆16Apr 12, 2026Updated last month
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- python API for rowan☆20May 29, 2026Updated last week
- Polynomials for ML: fast evaluation, batching, differentiation☆14Apr 28, 2026Updated last month
- 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.
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Program to plot a Ramachandran plot of all dihedral angles from a given PDB file. Background is empirically generated from the peptides …☆13Feb 25, 2025Updated last year
- Flow-matching for coarse graining of miniproteins.☆20Nov 18, 2022Updated 3 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆21Oct 10, 2025Updated 7 months ago
- Tools for geometric learning☆12Sep 26, 2025Updated 8 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated last year
- ☆53Apr 22, 2026Updated last month
- ☆11Sep 16, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- thread-safe and flexible temporary arrays and object cache for semi-manual memory management☆15Jul 28, 2023Updated 2 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 3 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆19Feb 23, 2024Updated 2 years ago
- C++ Library for Electrostatics☆20Sep 19, 2025Updated 8 months ago
- Source code for the BUDE Alanine Scan web application.☆13May 27, 2025Updated last year
- JIT-compiled GPU kernels for quantum chemistry☆34Jan 30, 2026Updated 4 months ago
- A command line toolkit to simplify batch tasks generation and execution.☆22May 29, 2026Updated last week