Using data-driven methodologies, researchers have identified a 'freedom of design' in molecular structures due to weak correlations in quantum-mechanical properties. This discovery, coupled with machine learning, could revolutionize molecular design and drug discovery. The exploration of the rema
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“Unravelling complex relationships between molecular structures and properties would not only provide us with the tools needed to explore and characterize the molecular space, but it would also greatly advance our ability to rationally design molecules with targeted array of physicochemical properties,” says Alexandre Tkatchenko, professor of Theoretical Chemical Physics in theFreedom of Design’ in Chemical Compound Space: Towards Rational in Silico Design of Molecules with Targeted...
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