kyonofx / MDsimLinks
[TMLR 2023] Training and simulating MD with ML force fields
☆115Updated last year
Alternatives and similar repositories for MDsim
Users that are interested in MDsim are comparing it to the libraries listed below
Sorting:
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- G-SchNet extension for SchNetPack☆63Updated 2 months ago
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆57Updated 3 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- A collection of QM data for training potential functions☆189Updated 10 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated 11 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆61Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆58Updated last year
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆60Updated 3 months ago
- Build neural networks for machine learning force fields with JAX☆130Updated 7 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- High-performance operations for neural network potentials☆95Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆195Updated last month
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆163Updated 7 months ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- Force-field-enhanced Neural Networks optimized library☆78Updated last month
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆46Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆58Updated 3 months ago