Stars
Evolutionary Scale Modeling (esm): Pretrained language models for proteins
[arXiv:2411.10023] "Model Inversion Attacks: A Survey of Approaches and Countermeasures"
Generative Tensorial Reinforcement Learning (GENTRL) model
An implementation of Delaney's ESOL method using the RDKit
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Drop-in replacement for argparse with added support for config files and environment variables.
Tools for building non-allocating pre-cached functions in Julia, allowing for GC-free usage of automatic differentiation in complex codes
Software package for computer aided synthesis planning
Graph-based molecule modeling toolkit for cheminformatics
Differentiable Reacting Flow Modeling Software
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
Automated reaction discovery and dataset generation with the growing string method
Examples for use in teaching HPSC workflows, from how to successfully parallelize code, to how to submit that code on an HPC system.
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
Tools for easily handling objects like arrays of arrays and deeper nestings in scientific machine learning (SciML) and other applications
High-performance simulations of the Porous Electrode Theory for Li-ion batteries
Python version of the amazing Reaction Mechanism Generator (RMG).
Matplotlib styles for scientific plotting