Research

Fragment-based drug discovery

Data-driven strategies for fragment library design

Molecular networks

Statistical inference of molecular-network properties

Random-matrix frameworks

Machine learning with filters derived from random-matrix theory

Organic electronics

Multiscale modelling of organic semiconductors and electronic devices

Software

BenchML

Develop, optimize, deploy machine-learning pipelines

soap++

Machine-learning library for molecular and materials modelling

librmt

Random-matrix frameworks for statistical modelling

VOTCA

Toolkit for charge- and energy-transport simulations

Publications

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