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alin23-mac-utils

Small utilities for macOS

anagostic_contra-electrostatic_h-bonds

A repo for the xyz files from the paper "Mapping C-H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions".

applied-ai-for-materials

Course materials for "Applied AI for Materials Science and Engineering"

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-python-chemistry

A curated list of Python packaes related to chemistry

bayesian-machine-learning

Notebooks related to Bayesian methods for machine learning

bayesianoptimization

A Python implementation of global optimization with gaussian processes.

ce7454_2019

Deep learning course CE7454, 2019

chatgpt-retrieval-plugin

The ChatGPT Retrieval Plugin lets you easily search and find personal or work documents by asking questions in everyday language.

chem101.6

chem106_calculations

computational files for Chem 106

cmu-bayesopt-lecture

material for guest lecture for Digital Molecular Design Studio (CHM 09-860)

cmu-cheme-06-310

cyclodextrins-vkm

data-science-ipython-notebooks

Data science Python notebooks: Deep learning (TensorFlow, Theano, Caffe, Keras), scikit-learn, Kaggle, big data (Spark, Hadoop MapReduce, HDFS), matplotlib, pandas, NumPy, SciPy, Python essentials, AWS, and various command lines.

data_science_course

CHE 599 at Oregon State University

deeplearning-models

A collection of various deep learning architectures, models, and tips

dmds_language_models_for_reactions

esigen

:memo::sparkles: Generate supporting information documents for your computational chemistry manuscripts

funsies

funsies is a lightweight workflow engine 🔧

geomconvert

A python utility to convert between XYZ and Z-matrix geometries.

gpg-topgrade

Upgrade all the things

gpt-pilot

PoC for a scalable dev tool that writes entire apps from scratch while the developer oversees the implementation

hgnn

Hypergraph Neural Networks (AAAI 2019)

iacta

Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"

illuminating-the-dark-conformational-space-using-dominant-rotors

inter

The Inter font family

jprogdyn

Quasiclassical and classical dynamics with Gaussian

pyqrc

Quick Reaction Coordinate using Python

pytorch-tutorial

PyTorch Tutorial for Deep Learning Researchers