interpretability

CrysGraphFormer: an equivariant graph transformer for prediction of lattice thermal conductivity with interpretability

J. Mater. Chem. A, 2024, 12,30707-30721
DOI: 10.1039/D4TA04495A, Paper
Zhengyu Sun, Weiwei Sun, Shaohan Li, Zening Yang, Mutian Zhang, Yang Yang, Huayun Geng, Jin Yu
We propose an innovative GNN model, CrysGraphFormer, which accurately predicts lattice thermal conductivity and enhances insights for material discovery.
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interpretability

Scalar-on-function regression for predicting distal outcomes from intensively gathered longitudinal data: Interpretability for applied scientists

John J. Dziak, Donna L. Coffman, Matthew Reimherr, Justin Petrovich, Runze Li, Saul Shiffman, Mariya P. Shiyko.

Source: Statistics Surveys, Volume 13, 150--180.

Abstract:
Researchers are sometimes interested in predicting a distal or external outcome (such as smoking cessation at follow-up) from the trajectory of an intensively recorded longitudinal variable (such as urge to smoke). This can be done in a semiparametric way via scalar-on-function regression. However, the resulting fitted coefficient regression function requires special care for correct interpretation, as it represents the joint relationship of time points to the outcome, rather than a marginal or cross-sectional relationship. We provide practical guidelines, based on experience with scientific applications, for helping practitioners interpret their results and illustrate these ideas using data from a smoking cessation study.