PROPERTY OPTIMIZATION

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Papers with property optimization

Findings

2026.findings-acl

narrow toxicity predictors
molecular generative models
task complexity
AI-generated molecules
molecular generation
large language model
systematic detection
unconditional generation
property optimization
text-based generation

2026

Structured Data in NLP

1 papers

MolSafeEval: A Benchmark for Uncovering Safety Risks in AI-Generated Molecules (2026.findings-acl)

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Tong Xu, Xinzhe Cao, Zhihui Zhu, Keyan Ding, Huajun Chen

Structured Data in NLP

Challenge:	generative models may produce molecules with toxic, reactive, or otherwise hazardous characteristics.
Approach:	They propose a benchmark to evaluate and analyze the safety risks of molecular generation.
Outcome:	The proposed benchmark aims to evaluate and analyze the safety risks of molecular generation.

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