5 papers
Quantifying Annotation Agreement in Object Detection with Optimal Transport
Kirill Prokhorov, Alexandr A. Kalinin
Reliable validation of machine learning models is a crucial step in designing robust and trustworthy systems. Yet validation relies on annotated test sets treated as ground truth,…
Beyond Benchmark Accuracy: A Diagnostic Test for LLM Chemical Prediction
Yanyi Su, Yu Zeng, Hongshuai Wang +3
LLMs have achieved strong performance on chemical prediction benchmarks. However, existing evaluation methods typically provide target entity identity information directly, making…
Agentic-MatriBO: Capability-Compiled Agentic Bayesian Optimization for Materials and Chemical Design
Yu Zeng, Yuchuan Chen, Ziyue Zhang +5
Materials and chemical optimization must choose the next synthesis, characterization, or high-fidelity simulation from sequential observations under a limited budget. Large languag…
3D Molecular Representation Learning for Organic Mixtures: Viscosity and Density Prediction
Haicheng Qu, Yanyi Su, Ning Wang +4
The viscosity and density of organic mixtures are essential properties for designing lubricants, solvents, and heat transfer fluids. In engineering practice, formulating a function…
NOSE: Neural Olfactory-Semantic Embedding with Tri-Modal Orthogonal Contrastive Learning
Yanyi Su, Hongshuai Wang, Zhifeng Gao +1
Olfaction lies at the intersection of chemical structure, neural encoding, and linguistic perception, yet existing representation methods fail to fully capture this pathway. Curren…