Multi-Factorial Analysis of Class Prediction Error: Estimating Optimal Number of Biomarkers for Various Classification Rules. - Mizanur R. Khondoker; Till T. Bachmann; Muriel Mewissen; Paul Dickinson; Bartosz Dobrzelecki; Colin J. Campbell; Andrew R. Mount; Anthony J. Walton; Jason Crain; Holger Schulze; Gerard Giraud; Alan J. Ross; et al. (J. Bioinform. Comput. Biol., 2010)

Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed. - Flaviu S. Cipcigan; Vlad P. Sokhan; Jason Crain; Glenn J. Martyna (J. Comput. Phys., 2016)

Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics. - Payel Das; Tom Sercu; Kahini Wadhawan; Inkit Padhi; Sebastian Gehrmann; Flaviu S. Cipcigan; Vijil Chenthamarakshan; Hendrik Strobelt; Cícero Nogueira dos Santos; Pin-Yu Chen; Yi Yan Yang; Jeremy Tan; et al. (CoRR, 2020)

Simulation of large molecular systems with electronically-derived forces. - Jony Castangna; Fausto Martelli; Kirk E. Jordan; Jason Crain (Comput. Phys. Commun., 2021)

Membrane Permeability in Cyclic Peptides is Modulated by Core Conformations. - Flaviu S. Cipcigan; Paul Smith; Jason Crain; Anders Hogner; Leonardo De Maria; Antonio Llinàs; Ekaterina Ratkova (J. Chem. Inf. Model., 2021)

Accelerating Inhibitor Discovery for Multiple SARS-CoV-2 Targets with a Single, Sequence-Guided Deep Generative Framework. - Vijil Chenthamarakshan; Samuel C. Hoffman; C. David Owen; Petra Lukacik; Claire Strain-Damerell; Daren Fearon; Tika R. Malla; Anthony Tumber; Christopher J. Schofield; Helen M. E. Duyvesteyn; Wanwisa Dejnirattisai; Loic Carrique; et al. (CoRR, 2022)

Solving lattice gauge theories using the quantum Krylov algorithm and qubitization. - Lewis W. Anderson; Martin Kiffner; Tom O'Leary; Jason Crain; Dieter Jaksch (Quantum, 2025)