Research Fellow
Publications
Concepts and Applications of Conformal Prediction in Computational Drug Discovery
(2019)
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)
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)
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
Nat Genet
(2019)
51
912
(doi: 10.1038/s41588-019-0390-2)
Linked-read analysis identifies mutations in single-cell DNA-sequencing data.
Nat Genet
(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
J Chem Inf Model
(2018)
59
1269
(doi: 10.1021/acs.jcim.8b00542)
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.
J Chem Inf Model
(2018)
58
2000
(doi: 10.1021/acs.jcim.8b00376)
A decision theoretic approach to model evaluation in computational drug discovery
(2018)
Comprehensive analysis of chromothripsis in 2,658 human cancers using whole-genome sequencing
(2018)
333617
(doi: 10.1101/333617)
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