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Predicting Chemical Ecotoxicity by Learning Latent Space Chemical Representations

Feng Gao, Wei Zhang, Andrea A. Baccarelli, Yike Shen* #Correspondence to Yike Shen, ys3419@cumc.columbia.edu

Published at Environment International https://www.sciencedirect.com/science/article/pii/S0160412022001507#!

Input data: HC50raw.csv
Autoencoder folder contains autoencoder models (embedding size, activation function, layers, and number of neurons)
Other_DimensionReduction_methods.py: PCA, KernelPCA, UMAP, factor analysis, MDS
Other_MachineLearning_models.py: LASSO, Ridge, Random Forest
Other_MachineLearning_models_FCNN: FCNN

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