torchmd / torchmd-protein-thermodynamicsLinks
Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
☆90Updated 9 months ago
Alternatives and similar repositories for torchmd-protein-thermodynamics
Users that are interested in torchmd-protein-thermodynamics are comparing it to the libraries listed below
Sorting:
- ☆76Updated 3 weeks ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- ☆69Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- The official repository of Uni-pKa☆84Updated 7 months ago
- A framework for training energy-based diffusion models with stable, self-consistent scores near the data distribution.☆59Updated this week
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- ☆78Updated last year
- Force Fields☆66Updated 9 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last month
- ☆58Updated 2 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated last month
- Convert coarse-grained protein structure to all-atom model☆46Updated 5 months ago
- The public versio☆67Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated last month
- Benchmarking code accompanying the release of `bioemu`☆47Updated last week
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 8 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆113Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆132Updated 3 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆131Updated last week
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 11 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- An application for configuring and running simulations with OpenMM☆75Updated 2 weeks ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 6 months ago
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆114Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆206Updated last year