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

Author

Akash Surendran

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2 papers indexed here

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Open access Sep 2026

How effective are contrastive learning-based approaches for activity-cliff prediction?

Activity cliffs, defined as structurally similar molecules with vastly different properties represent a fundamental challenge in modern day drug discovery for property prediction models. While Graph Neural Networks (GNNs) have advanced molecular property prediction, they inherently struggle with this problem due to rep...

Akash Surendran, R. Miranda-Quintana · 0 citations
Open access Sep 2026

Efficient visualization of chemical space

It is shown that basic properties of the metrics used in the original space can be used to infer the shape of the chemical space, which in turns suggests an optimal strategy to project chemical information to lower dimensions.

Akash Surendran, Krisztina Zsigmond, Le-Xin Chen et al. · 0 citations

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