Machine learning driven LD50 prediction for cancer risk assessment using modern molecular language models.

Tanuj Sharma¹, Peter Sona¹, Jongsun Jung¹

¹AI Drug Discovery and Development, Syntekabio, Inc., Daejeon, Republic of Korea.

Abstract

INTRODUCTION: Accurate assessment of chemical toxicity is fundamental to cancer research, where early identification of hazardous compounds is critical for prioritizing carcinogenicity testing, therapeutic safety evaluation, and regulatory decision-making. METHODS: We developed ChemModernBERT, a ModernBERT-based molecular language model pretrained using a curriculum learning strategy on more than…

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