Benchmarking study of deep generative models for inverse polymer design
Tianle Yue, Lei Tao, Vikas Varshney, Ying Li
Abstract
This benchmark study evaluates deep learning-based molecular generative models on various polymer datasets. Selected models were further refined with reinforcement learning to generate hypothetical heat-resistant polymers.
Topics & Concepts
BenchmarkingGenerative grammarInverseComputer scienceArtificial intelligenceMathematicsBusinessMarketingGeometryManufacturing Process and Optimization