Quantum chemistry, Chemical bond, Atom, Quantum mechanics, Chemistry, Atomic orbital

Fitting quantum machine learning potentials to experimental free energy data: Predicting tautomer ratios in solution

On Oct 28, 2020
@DaniloJRezende shared
RT @jchodera: In a new @biorxivpreprint from @wiedermc and @maxentile, we show not only how to run alchemical free energy calculations with quantum machine learning potentials, but how to train them to learn experimental free energies that generalize to other molecules! https://t.co/tC3zJhNqxW https://t.co/7sOYIZMNxj
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The computation of tautomer rations of druglike molecules is enormously important in computer-aided drug discovery, as over a quarter of all approved drugs can populate multiple tautomeric species in solution. ...

www.biorxiv.org
On Oct 28, 2020
@DaniloJRezende shared
RT @jchodera: In a new @biorxivpreprint from @wiedermc and @maxentile, we show not only how to run alchemical free energy calculations with quantum machine learning potentials, but how to train them to learn experimental free energies that generalize to other molecules! https://t.co/tC3zJhNqxW https://t.co/7sOYIZMNxj
Open

Fitting quantum machine learning potentials to experimental free energy data: Predicting tautomer ratios in solution

Fitting quantum machine learning potentials to experimental free energy data: Predicting tautomer ratios in solution

The computation of tautomer rations of druglike molecules is enormously important in computer-aided drug discovery, as over a quarter of all approved drugs can populate multiple tautomeric ...

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Accurate quantum chemical energies for 133 000 organic molecules†

Accurate quantum chemical energies for 133 000 organic molecules†

The energies of the 133 000 molecules in the GDB-9 database have been calculated at the G4MP2 level of theory and then were used to calculate their enthalpies of formation. This database ...

Facebook and Carnegie Mellon launch project to discover better ways to store renewable energy

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