Predicting chemical ecotoxicity by learning latent space chemical representations

A database framework for rapid screening of structure-function relationships in PFAS chemistry

(2021) An Su et al.   Scientific Data

Examining Uncertainty in In Vitro–In Vivo Extrapolation Applied in Fish Bioconcentration Models

(2020) Heike Laue et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Rapid Prediction of Chemical Ecotoxicity Through Genetic Algorithm Optimized Neural Network Models

(2020) Ping Hou et al.   ACS Sustainable Chemistry & Engineering

A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal

(2019) Akber Raza et al.   Environmental Science & Technology Letters

Predicting the acute ecotoxicity of chemical substances by machine learning using graph theory

(2019) Michiyoshi Takata et al.   CHEMOSPHERE

Estimate ecotoxicity characterization factors for chemicals in life cycle assessment using machine learning models

(2019) Ping Hou et al.   ENVIRONMENT INTERNATIONAL

Target Site Model: Application of the Polyparameter Target Lipid Model to Predict Aquatic Organism Acute Toxicity for Various Modes of Action

(2018) Kathleen S. Boone et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

TARGET SITE MODEL: PREDICTING MODE OF ACTION AND AQUATIC ORGANISM ACUTE TOXICITY USING ABRAHAM PARAMETERS AND FEATURE WEIGHTED K-NEAREST NEIGHBORS CLASSIFICATION

(2018) Kathleen S. Boone et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Error bounds for approximations with deep ReLU networks

(2017) Dmitry Yarotsky   NEURAL NETWORKS

MOAtox: A comprehensive mode of action and acute aquatic toxicity database for predictive model development

(2015) M.G. Barron et al.   AQUATIC TOXICOLOGY

Deep learning

(2015) Yann LeCun et al.   NATURE

Representation Learning: A Review and New Perspectives

(2013) Y. Bengio et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

USEtox—the UNEP-SETAC toxicity model: recommended characterisation factors for human toxicity and freshwater ecotoxicity in life cycle impact assessment

(2008) Ralph K. Rosenbaum et al.   INTERNATIONAL JOURNAL OF LIFE CYCLE ASSESSMENT