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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

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Faheem Patwekar

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Review Open access Sep 2026

Activity Cliffs and Machine Learning Generalization in QSAR: Why Similar Molecules Remain Difficult to Predict

Machine learning has substantially expanded the predictive capability of quantitative structure-activity relationship (QSAR) modeling, yet reliable generalization remains difficult in chemically challenging regions. Activity cliffs-pairs of highly similar molecules that exhibit large differences in biological activity-...

T. R. Noviandy, Mohsina Patwekar, Faheem Patwekar · 0 citations

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