|
|
Choosing the right molecular machine learning potential
Max Pinheiro
,
Fuchun Ge
,
Nicolas Ferré
,
Pavlo O Dral
,
Mario Barbatti
Journal articles
hal-03354992v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Nonadiabatic Excited-State Dynamics with Machine Learning
Pavlo O Dral
,
Mario Barbatti
,
Walter Thiel
Journal of Physical Chemistry Letters, 2018, 9 (19), pp.5660-5663
Journal articles
hal-01965451v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Kernel Methods
Max Pinheiro Jr
,
Pavlo O Dral
Book sections
hal-03798016v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
MLatom 2: An Integrative Platform for Atomistic Machine Learning
Pavlo O Dral
,
Fuchun Ge
,
Bao-Xin Xue
,
Yi-Fan Hou
,
Max Pinheiro
,
et al.
Journal articles
hal-03256172v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Molecular excited states through a machine learning lens
Pavlo O Dral
,
Mario Barbatti
Journal articles
hal-03231653v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets
Max Pinheiro Jr
,
Shuang Zhang
,
Pavlo O Dral
,
Mario Barbatti
Journal articles
hal-04005962v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
Mario Barbatti
,
Mattia Bondanza
,
Rachel Crespo-Otero
,
Baptiste Demoulin
,
Pavlo O Dral
,
et al.
Journal articles
hal-03797941v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes
Marcel Krug
,
Maximilian Wagner
,
Tobias A Schaub
,
Wen-Shan Zhang
,
Christoph M Schüsslbauer
,
et al.
Journal articles
hal-02908330v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|