4 papers · 1 filter
Atom-Wise Allocation of Message-Passing Scale for Molecular Property Prediction
Regina Qianru Zhang, Honggang Wen, Zongru Li +5
Molecular properties depend on chemical structure at different ranges, from local polar groups governing solvation to extended substructures shaping bioactivity, yet graph neural n…
GeoCert: Certified Geometric AI for Reliable Forecasting
Regina Zhang, Zongru Li, Honggang Wen +4
Forecasting systems in science must be accurate, physically consistent, and certifiably reliable. Most existing models address prediction, constraint enforcement, and verification…
A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era
Zongru Li, Xingsheng Chen, Honggang Wen +8
Molecular property prediction integrates quantum chemistry, cheminformatics, and deep learning to connect molecular structure with physicochemical and biological behavior. This sur…
AutoHFormer: Efficient Hierarchical Autoregressive Transformer for Time Series Prediction
Qianru Zhang, Honggang Wen, Ming Li +4
Time series forecasting requires architectures that simultaneously achieve three competing objectives: (1) strict temporal causality for reliable predictions, (2) sub-quadratic com…