Zobrazeno 1 - 10
of 125
pro vyhledávání: '"Bennett, Kochise"'
The trial and error approach of reinforcement learning (RL) results in high performance across many complex tasks, but it can also lead to unsafe behavior. Run time assurance (RTA) approaches can be used to assure safety of the agent during training,
Externí odkaz:
http://arxiv.org/abs/2406.11795
Accurate prediction of NMR chemical shifts can in principle help refine aqueous solution structure of proteins to the quality of X-ray structures. We report a new machine learning algorithm for protein chemical shift prediction that outperforms exist
Externí odkaz:
http://arxiv.org/abs/1912.02735
Autor:
Liu, Shuai, Li, Jie, Bennett, Kochise C., Ganoe, Brad, Stauch, Tim, Head-Gordon, Martin, Hexemer, Alexander, Ushizima, Daniela, Head-Gordon, Teresa
We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe di
Externí odkaz:
http://arxiv.org/abs/1906.00102
Autor:
Novelli, Fabio, Pestana, Luis Ruiz, Bennett, Kochise C., Sebastiani, Federico, Adams, Ellen M., Stavrias, Nikolas, Ockelmann, Thorsten, Colchero, Alejandro, Hoberg, Claudius, Schwaab, Gerhard, Head-Gordon, Teresa, Havenith, Martina
Tracking the excitation of water molecules in the homogeneous liquid is challenging due to the ultrafast dissipation of rotational excitation energy through the hydrogen-bonded network. Here we demonstrate strong transient anisotropy of liquid water
Externí odkaz:
http://arxiv.org/abs/1809.04261
Publikováno v:
Phys. Rev. Lett. 120, 243902 (2018)
X-ray diffraction from molecules in the ground state produces an image of their charge density, and time-resolved X-ray diffraction can thus monitor the motion of the nuclei. However, the density change of excited valence electrons upon optical excit
Externí odkaz:
http://arxiv.org/abs/1802.04421
Two techniques that employ equally spaced trains of optical pulses to map an optical high frequency into a low frequency modulation of the signal that can be detected in real time are compared. The development of phase-stable optical frequency combs
Externí odkaz:
http://arxiv.org/abs/1708.05728
Nonlinear optical signals in the condensed phase are often accompanied by sequences of lower-order processes, known as cascades, which share the same phase matching and power dependence on the incoming fields and are thus hard to distinguish. The sup
Externí odkaz:
http://arxiv.org/abs/1707.01998
Publikováno v:
Struct. Dynam. 4, 054101 (2017)
We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified, representing (in decr
Externí odkaz:
http://arxiv.org/abs/1705.03978
This submission is a comment on an article that had previously appeared in Phys. Rev. Lett.
Comment: Phys. Rev. Lett. (in press)
Comment: Phys. Rev. Lett. (in press)
Externí odkaz:
http://arxiv.org/abs/1703.10113
Publikováno v:
Phys. Rev. A 95, 033840 (2017)
The nonlinear optical response of a system of molecules often contains contributions whereby the products of lower-order processes in two separate molecules give signals that appear on top of a genuine direct higher-order process with a single molecu
Externí odkaz:
http://arxiv.org/abs/1702.00756