139 citations · 196 across the 6 of their papers we have counts for
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QUPEX: A Streamlit-Based Framework for Visualizing Quantum-Mechanical Property Spaces of Organic Molecules
Mirtha Pillaca Quispe, Alejandra Hinostroza Caldas, Leonardo Medrano Sandonas
The growing availability of quantum-mechanical (QM) datasets offers new opportunities to investigate structure-property and property-property relationships in drug-like molecules u…
QALPA: Property-guided diffusion modeling for efficient exploration of chemical spaces of flexible molecules
Michael Hanna, Julian Cremer, Zekiye Erarslan +1
Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with the increasing cost and limite…
Interpretable Machine Learning for Quantum-Informed Property Predictions in Artificial Sensing Materials
Li Chen, Leonardo Medrano Sandonas, Shirong Huang +2
Digital sensing faces challenges in developing sustainable methods to extend the applicability of customized e-noses to complex body odor volatilome (BOV). To address this challeng…
Enabling Inverse Design in Chemical Compound Space: Mapping Quantum Properties to Structures for Small Organic Molecules
Alessio Fallani, Leonardo Medrano Sandonas, Alexandre Tkatchenko
Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properti…
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations
Oliver T. Unke, Martin Stöhr, Stefan Ganscha +8
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical ca…
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst +3
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to se…