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.
J Cheminform
(2019)
11
41
(doi: 10.1186/s13321-019-0364-5)
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout.
J Chem Inf Model
(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
Nature genetics
(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
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
J Chem Inf Model
(2018)
58
2000
(doi: 10.1021/acs.jcim.8b00376)
Comprehensive Characterization of Cancer Driver Genes and Mutations
Cell
(2018)
174
1034
(doi: 10.1016/j.cell.2018.07.034)
A decision theoretic approach to model evaluation in computational drug discovery
(2018)
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