output
20182025
most citedSELFIES and the future of molecular string representations

292 citations

6 papers

cond-mat.soft2025★ 2 cited

Surface Material Dependence in Powder Triboelectric Charging

Tom F. O'Hara, Ellen Player, Graham Ackroyd +2

Triboelectric charging of granular materials against container walls is a critical yet poorly understood phenomenon affecting many industrial powder handling processes. Charge accu…

cs.CV2024★ 67 cited

Convolutional Neural Network Ensemble Learning for Hyperspectral Imaging-based Blackberry Fruit Ripeness Detection in Uncontrolled Farm Environment

Chollette C. Olisah, Ben Trewhella, Bo Li +5

Fruit ripeness estimation models have for decades depended on spectral index features or colour-based features, such as mean, standard deviation, skewness, colour moments, and/or h…

physics.chem-ph2022★ 292 cited

SELFIES and the future of molecular string representations

Mario Krenn, Qianxiang Ai, Senja Barthel +28

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…

physics.bio-ph2021

Physics-Informed Deep Learning Characterizes Morphodynamics of Asian Soybean Rust Disease

Henry Cavanagh, Andreas Mosbach, Gabriel Scalliet +2

Medicines and agricultural biocides are often discovered using large phenotypic screens across hundreds of compounds, where visible effects of whole organisms are compared to gauge…

q-bio.QM2021★ 9 cited

Considerations for using reproduction data in toxicokinetic-toxicodynamic modelling

Tjalling Jager, Marie Trijau, Neil Sherborne +2

Toxicokinetic-toxicodynamic (TKTD) modelling is essential to make sense of the time dependence of toxic effects, and to interpret and predict consequences of time-varying exposure.…

physics.bio-ph2018

Measuring Bilayer Surface Energy and Curvature in Asymmetric Droplet Interface Bilayers

Nathan E. Barlow, Halim Kusumaatmaja, Ali Salehi-Reyhani +4

For the past decade, droplet interface bilayers (DIBs) have had an increased prevalence in biomolecular and biophysical literature. However, much of the underlying physics of these…