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20192026
most citedQM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

139 citations · 196 across the 6 of their papers we have counts for

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Showing 2023Show all

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physics.chem-ph2023★ 3 cited

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…