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Yanyi Su

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#natural language process... Preprint Oct 2026

Beyond Benchmark Accuracy: A Diagnostic Test for LLM Chemical Prediction

LLMs have achieved strong performance on chemical prediction benchmarks. However, existing evaluation methods typically provide target entity identity information directly, making it difficult to determine whether model predictions arise from transferable structure-property reasoning capabilities or rely on target-rela...

Yan-Yi Su, Yu Zeng, Hong-Shuai Wang et al. · 0 citations
#artificial intelligence Preprint Oct 2026

Agentic-MatriBO: Capability-Compiled Agentic Bayesian Optimization for Materials and Chemical Design

Materials and chemical optimization must choose the next synthesis, characterization, or high-fidelity simulation from sequential observations under a limited budget. Large language models can use task knowledge to propose adjustments, but composing surrogates, acquisition functions, and search strategies is constraine...

Yu Zeng, Yu-Chuan Chen, Zi-Yu Zhang et al. · 0 citations
Preprint Aug 2026

3D Molecular Representation Learning for Organic Mixtures: Viscosity and Density Prediction

The viscosity and density of organic mixtures are essential properties for designing lubricants, solvents, and heat transfer fluids. In engineering practice, formulating a functional fluid requires understanding how these properties change with composition and temperature. However, exhaustive experimental characterizat...

Haicheng Qu, Yanyi Su, Ning Wang et al. · 0 citations

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