2026
FACET: A Fragment-Aware Conformer Ensemble Transformer
Duy Minh Ho Nguyen, Trung Quoc Nguyen, Ha Thi Hong Le, Mai Thanh Nhat Truong, TrungTin Nguyen, Nhat Ho +8
ICLR 2026poster
Accurately predicting molecular properties requires effective integration of structural information from both 2D molecular graphs and their corresponding equilibrium conformer ensembles. In this work, we propose FACET, a scalable Structure-Aware Graph Transformer that efficiently aggregates features…