evidential neural networks 1molecular property prediction 1neighbor fusion 1test-time adaptation 1uncertainty quantification 1
From the 1 of 2 linked papers with an AI index.
2 papers
cs.LG2026
Adapting Evidential Neural Networks to Test-Time Neighbor Fusion Improves Molecular Property Prediction
Cameron Gruich, Weichi Yao, Yixin Wang +1
The paper introduces PG‑EVIKAL, a method that refines molecular property predictions at test time by fusing predictions with labels of similar training molecules, using evidential…
cond-mat.mtrl-sci2026
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…