96 citations · 176 across the 3 of their papers we have counts for
3 papers
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery
Alvaro Prat, Hisham Abdel Aty, Gintautas Kamuntavičius +4
We propose HydraScreen, a deep-learning approach that aims to provide a framework for more robust machine-learning-accelerated drug discovery. HydraScreen utilizes a state-of-the-a…
Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
Mariana Rossi, Piero Gasparotto, Michele Ceriotti
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to i…
Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond
Piero Gasparotto, Michele Ceriotti
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but…