Quantum machine learning using atom-in-molecule-based fragments selected on-the-fly — mentioned by azag0

Tue, 18 Jul 2017 12:18:55 GMT

People now try to use ML anywhere and everywhere so it's wild west a little. Three examples: [1] uses a standard neural net to represent a many-body wave function, with all the machinery of quantum mechanics on top of that, and reinforcement learning to find the true ground state. [2] uses a handcrafted neural net, which by construction already takes advantage of a lot of prior knowledge, to directly predict molecular energies. [3] uses a simple kernel ridge regression coupled with a sophisticated handcrafted scheme to automatically construct a good basis (set of features) for a given input…

Paper and discussion history. A mention is not an endorsement.

Quantum machine learning using atom-in-molecule-based fragments selected on-the-fly · HackerPapers discussions

Quantum machine learning using atom-in-molecule-based fragments selected on-the-fly — mentioned by azag0