Xinhao Li

College of Sciences

Works (2)

Updated: July 5th, 2023 14:48

2020 journal article

Hierarchical Quantitative Structure-Activity Relationship Modeling Approach for Integrating Binary, Multiclass, and Regression Models of Acute Oral Systemic Toxicity

CHEMICAL RESEARCH IN TOXICOLOGY, 33(2), 353–366.

By: X. Li n, N. Kleinstreuer * & D. Fourches n

MeSH headings : Administration, Oral; Algorithms; Animals; Models, Molecular; Molecular Structure; Organic Chemicals / administration & dosage; Organic Chemicals / toxicity; Quantitative Structure-Activity Relationship; Rats; Regression Analysis
TL;DR: A novel, dual-layer hierarchical modeling method to fully integrate regression and classification QSAR models for assessing rat acute oral systemic toxicity, with respect to regulatory classifications of concern is presented. (via Semantic Scholar)
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Added: March 30, 2020

2020 journal article

Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT

JOURNAL OF CHEMINFORMATICS, 12(1).

By: X. Li n & D. Fourches n

author keywords: Transfer learning; Neural networks; Self-supervised learning; QSPR; QSAR
TL;DR: The Molecular Prediction Model Fine-Tuning approach is proposed, an effective transfer learning method based on self-supervised pre-training + task-specific fine-tuning for QSPR/QSAR modeling for smaller chemical datasets with specific endpoints. (via Semantic Scholar)
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Added: May 18, 2020

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