3 papers
cs.CL2026
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…
cs.LG2026
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…
cs.LG2026
DTA-GT: Direction- and Topology-Aware Graph Transformer for Neural Network Representation Learning
Yuxiang Zeng, Kun Xie, Yang Wang +5
Architecture attribute predictors reduce the cost of neural architecture search by estimating accuracy or latency from a small set of evaluated candidates. The key difficulty is th…