Research Fellow
Publications
Concepts and Applications of Conformal Prediction in Computational Drug
Discovery
(2019)
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout
– Journal of Chemical Information and Modeling
(2019)
59,
3330
(doi: 10.1021/acs.jcim.9b00297)
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images.
– Journal of cheminformatics
(2019)
11,
41
(doi: 10.1186/s13321-019-0364-5)
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images.
– J Cheminform
(2019)
11,
41
(doi: 10.1186/s13321-019-0364-5)
A decision-theoretic approach to the evaluation of machine learning algorithms in computational drug discovery.
– Bioinformatics (Oxford, England)
(2019)
35,
4656
Detecting the mutational signature of homologous recombination deficiency in clinical samples.
– Nature genetics
(2019)
51,
912
(doi: 10.1038/s41588-019-0390-2)
Linked-read analysis identifies mutations in single-cell DNA-sequencing data.
– Nature genetics
(2019)
51,
749
(doi: 10.1038/s41588-019-0366-2)
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks.
– Journal of Chemical Information and Modeling
(2018)
59,
1269
(doi: 10.1021/acs.jcim.8b00542)
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.
– Journal of Chemical Information and Modeling
(2018)
58,
2000
(doi: 10.1021/acs.jcim.8b00376)
A decision theoretic approach to model evaluation in computational drug
discovery
(2018)
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