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Machine learning of accurate energy-conserving molecular force fields.

Chmiela S, Tkatchenko A, Sauceda HE, Poltavsky I, Schütt KT, Müller KR.

Sci Adv. 2017 May 5;3(5):e1603015. doi: 10.1126/sciadv.1603015. eCollection 2017 May.


Quantum-chemical insights from deep tensor neural networks.

Schütt KT, Arbabzadah F, Chmiela S, Müller KR, Tkatchenko A.

Nat Commun. 2017 Jan 9;8:13890. doi: 10.1038/ncomms13890.

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