RokasEl / simgenLinks
Zero Shot Molecular Generation via Similarity Kernels
☆28Updated 2 months ago
Alternatives and similar repositories for simgen
Users that are interested in simgen are comparing it to the libraries listed below
Sorting:
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated 2 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Training Neural Network potentials through customizable routines in JAX.☆54Updated 3 months ago
- Force-field-enhanced Neural Networks optimized library☆61Updated last month
- MACE-OFF23 models☆53Updated 9 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated 2 years ago
- MLP training for molecular systems☆54Updated last week
- A Python library for constructing polymer topologies and coordinates☆16Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- ☆43Updated last month
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated this week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 6 months ago
- ☆62Updated last week
- Repository of Quantum Datasets Publicly Available☆53Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆24Updated 2 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- Flow matching for accelerated simulation of atomic transport☆46Updated 3 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- Alchemical machine learning interatomic potentials☆31Updated last year
- ☆17Updated last year
- fast functionalisation of molecules☆37Updated 4 years ago
- Atomistic machine learning models you can use everywhere for everything☆28Updated last week