Xinhao Li
College of Sciences
Works (2)
Updated: July 5th, 2023 14:48
2020 article
Hierarchical Quantitative Structure–Activity Relationship Modeling Approach for Integrating Binary, Multiclass, and Regression Models of Acute Oral Systemic Toxicity
Li, X., Kleinstreuer, N. C., & Fourches, D. (2020, January 24). Chemical Research in Toxicology.
MeSH headings : Administration, Oral; Algorithms; Animals; Models, Molecular; Molecular Structure; Organic Chemicals / administration & dosage; Organic Chemicals / toxicity; Quantitative Structure-Activity Relationship; Rats; Regression Analysis
topics (OpenAlex): Computational Drug Discovery Methods; Cholinesterase and Neurodegenerative Diseases; Machine Learning in Materials Science
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)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: March 30, 2020
2020 article
Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT
Li, X., & Fourches, D. (2020, April 22). Journal of Cheminformatics.
author keywords: Transfer learning; Neural networks; Self-supervised learning; QSPR; QSAR
topics (OpenAlex): Computational Drug Discovery Methods; Machine Learning in Materials Science; Protein Structure and Dynamics
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)
open access via jcheminf.biomedcentral.com (publisher PDF)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: May 18, 2020