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18 января 2026 г.
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Explainable artificial intelligence for molecular design in pharmaceutical research🔥 https://doi.org/10.1039/D5SC08461J In this Perspective, we examine current challenges and opportunities for explainable AI (XAI) in molecular design and evaluate the benefits of incorporating domain-specific knowledge into XAI approaches for model refinement, experimental design, and hypothesis testing. In this context, we also discuss the current limitations in evaluating results from chemical language models that are increasingly used in molecular design and drug discovery. 📕Chemical Science (IF=7.5)
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