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ToDD: TopologicalCompoundFingerprintingin Computer-AidedDrugDiscovery

Neural Information Processing Systems

In computer-aided drug discovery (CADD), virtual screening (VS) is used for identifying the drug candidates that are most likely tobind toamolecular target inalargelibraryofcompounds.




Adversarial Robustness through Local Linearization

Neural Information Processing Systems

Adversarial training is an effective methodology to train deep neural networks which arerobustagainstadversarial, norm-bounded perturbations. However,the computational cost of adversarial training grows prohibitively as the size of the model and number of input dimensions increase.