Molecules Under Watch: Multi-Modal AI Driven Threat Emergence Detection for Biosecurity
Subramanyam Sahoo
This study presents a comprehensive multi-modal pipeline for assessing biosecurity risks in chemical compounds, integrating real and synthetic datasets from public repositories such as ChEMBL, PubChem, and USPTO patents. The system leverages molecular descriptors extracted via RDKit, contextual embeddings from the Qwen-2.5 language reasoning model, and unsupervised anomaly detection using Isolation Forest to compute a novel Threat Emergence Detection (TED) score. This score quantifies dual-use potential, synthesis feasibility, and novelty, enabling scalable threat triage. We evaluate the pipeline on hybrid datasets, demonstrating robust differentiation between real pharmaceutical compounds and synthetic benchmarks. Our approach advances AI-driven CBRN (Chemical, Biological, Radiological, Nuclear) safety by providing interpretable risk metrics and constitutional oversight, with implications for regulatory compliance and dual-use research governance.
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Cite this work
@misc {
title={
(HckPrj) Molecules Under Watch: Multi-Modal AI Driven Threat Emergence Detection for Biosecurity
},
author={
Subramanyam Sahoo
},
date={
9/15/25
},
organization={Apart Research},
note={Research submission to the research sprint hosted by Apart.},
howpublished={https://apartresearch.com}
}
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