Chang-Yu Hsieh

TL;DR: ADMETlab 2.0 as discussed by the authors is a completely redesigned version of the widely used AMDETlab web server for the predictions of pharmacokinetics and toxicity properties of chemicals, of which the supported ADMET-related endpoints are approximately twice the number of the endpoints in the previous version, including 17 physicochemical properties, 13 medicinal chemistry properties, 23 ADME properties, 27 toxicity endpoints and 8 toxicophore rules.

TL;DR: In this paper, the predictive capacity and computational efficiency of the prediction models developed by eight machine learning (ML) algorithms, including four descriptor-based models (SVM, XGBoost, RF and DNN) and four graph-based methods (GCN, GAT, MPNN and Attentive FP), were extensively tested and compared.

TL;DR: The recent progress in theory and experiments with lateral triple quantum dots with controlled electron numbers down to one electron in each dot are reviewed, as well as potential applications of triple quantum-dot molecule in coherent control, spin manipulation and quantum computation.

TL;DR: A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form, which yields a simple dynamics in which a set of N coherent state coordinates evolves in forward and backward trajectories.

TL;DR: In this article, the forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping basis is analyzed and tested in detail and its various implementations are given.