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Krishna Sirumalla's Projects

autotst icon autotst

AutoTST: A framework to perform automated transition state theory calculations

cantera icon cantera

Chemical kinetics, thermodynamics, and transport tool suite

cgcnn icon cgcnn

Crystal graph convolutional neural networks for predicting material properties.

dgl-lifesci icon dgl-lifesci

Python package for graph neural networks in chemistry and biology

gklib icon gklib

A library of various helper routines and frameworks used by many of the lab's software

jax icon jax

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

metis icon metis

METIS - Serial Graph Partitioning and Fill-reducing Matrix Ordering

nmp_qc icon nmp_qc

Neural Message Passing for Computer Vision

rdkit icon rdkit

The official sources for the RDKit library

rmg-database icon rmg-database

The database of chemical parameters used with Reaction Mechanism Generator

rmg-py icon rmg-py

Python version of the amazing Reaction Mechanism Generator (RMG).

staged-recipes icon staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

transformers icon transformers

🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.

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