output
20152025
most citedMachine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems

230 citations

Showing 2020Show all

6 papers · 1 filter

stat.ME2020★ 1 cited

Bayesian dose-regimen assessment in early phase oncology incorporating pharmacokinetics and pharmacodynamics

Emma Gerard, Sarah Zohar, Hoai-Thu Thai +3

Phase I dose-finding trials in oncology seek to find the maximum tolerated dose (MTD) of a drug under a specific schedule. Evaluating drug-schedules aims at improving treatment saf…

q-bio.QM2020★ 71 cited

Scaffold-constrained molecular generation

Maxime Langevin, Herve Minoux, Maximilien Levesque +1

One of the major applications of generative models for drug Discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold c…

cond-mat.soft2020

Optimised hyperbolic microchannels for the mechanical characterisation of bio-particles

Yanan Liu, Konstantinos Zografos, Joana Fidalgo +8

The transport of bio-particles in viscous flows exhibits a rich variety of dynamical behaviour, such as morphological transitions, complex orientation dynamics or deformations. Cha…

stat.ME2020★ 1 cited

A variable selection approach for highly correlated predictors in high-dimensional genomic data

Wencan Zhu, Céline Lévy-Leduc, Nils Ternès

In genomic studies, identifying biomarkers associated with a variable of interest is a major concern in biomedical research. Regularized approaches are classically used to perform…

physics.comp-ph2020★ 230 cited

Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems

Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani +14

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as…

stat.AP2020★ 3 cited

Bayesian Methods for the Analysis of Early-Phase Oncology Basket Trials with Information Borrowing across Cancer Types

Jin Jin, Marie-Karelle Riviere, Xiaodong Luo +1

Research in oncology has changed the focus from histological properties of tumors in a specific organ to a specific genomic aberration potentially shared by multiple cancer types.…