372 citations
- Centre National de la Recherche ScientifiqueFR68 papers
- Max Planck SocietyDE37 papers
- California Institute of TechnologyUS35 papers
- University of CambridgeGB33 papers
- University of TorontoCA33 papers
- National Institute for AstrophysicsIT32 papers
- Université de ToulouseFR32 papers
- Consejo Superior de Investigaciones CientíficasES31 papers
- Institut de Recherche en Astrophysique et PlanétologieFR31 papers
- Université Toulouse III - Paul SabatierFR31 papers
- Délégation Paris 7FR30 papers
- Université Paris-SudFR30 papers
4 papers · 1 filter
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces
Fabio Broccatelli, Richard Trager, Michael Reutlinger +2
In this work, we benchmark a variety of single- and multi-task graph neural network (GNN) models against lower-bar and higher-bar traditional machine learning approaches employing…
Quantum Computational Quantification of Protein-Ligand Interactions
Josh John Mellor Kirsopp, Cono Di Paola, David Zsolt Manrique +7
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Mat…
The prospects of Monte Carlo antibody loop modelling on a fault-tolerant quantum computer
Jonathan Allcock, Anna Vangone, Agnes Meyder +4
Quantum computing for the biological sciences is an area of rapidly growing interest, but specific industrial applications remain elusive. Quantum Markov chain Monte Carlo has been…
How Many Annotators Do We Need? -- A Study on the Influence of Inter-Observer Variability on the Reliability of Automatic Mitotic Figure Assessment
Frauke Wilm, Christof A. Bertram, Christian Marzahl +23
Density of mitotic figures in histologic sections is a prognostically relevant characteristic for many tumours. Due to high inter-pathologist variability, deep learning-based algor…