swansonk14/chemprop-intro

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swansonk14/chemprop-intro

swansonk14

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An introduction to machine learning for chemical property prediction

typed-argument-parser

Typed argument parser for Python

p_tqdm

Parallel processing with progress bars

SyntheMol

Combinatorial antibiotic generation

admet_ai

Training and prediction scripts for Chemprop models trained on ADMET datasets

chemfunc

Useful functions for working with small molecules

IntroML

A hands-on introduction to machine learning

chemprop-factor

Matrix factorization and deep learning for molecular property prediction

escape_embeddings

Modeling SARS-CoV-2 antigen escape from antibodies using pretrained protein language model embeddings.

language_models_biology

Jupyter Notebook

random_pairs

Randomly pairs people

MCTS_Interpretability

Monte Carlo Tree Search for Interpreting Stress Conditions in Natural Language

mcmc-decrypt

Markov Chain Monte Carlo for decryption

graphing_fleas

A 2-dimensional Turing Machine simulator

molecular-modeling

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