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pro vyhledávání: '"Genin A"'
Hydrophobic patches on protein surfaces play important functional roles in protein-protein and protein-ligand interactions. Large hydrophobic surfaces are also involved in the progression of aggregation diseases. Predicting exposed hydrophobic patche
Externí odkaz:
http://arxiv.org/abs/2405.15928
We assessed three schemes for propagating a variable-width (thawed) Gaussian wave packet moving under the influence of Morse or double-well potentials with parameters that are chemically representative. The most rigorous scheme is based on the time-d
Externí odkaz:
http://arxiv.org/abs/2405.01729
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global harmonic approxi
Externí odkaz:
http://arxiv.org/abs/2405.00193
The Variational Quantum Eigensolver (VQE) is a promising algorithm for future Noisy Intermediate-Scale Quantum (NISQ) devices to simulate chemical systems. In this paper, we consider the classical simulation of the iterative Qubit Coupled Cluster (iQ
Externí odkaz:
http://arxiv.org/abs/2404.10047
Autor:
Zezulka, Sebastian, Genin, Konstantin
Deploying an algorithmically informed policy is a significant intervention in society. Prominent methods for algorithmic fairness focus on the distribution of predictions at the time of training, rather than the distribution of social goods that aris
Externí odkaz:
http://arxiv.org/abs/2401.14438
Regularization of inverse problems is of paramount importance in computational imaging. The ability of neural networks to learn efficient image representations has been recently exploited to design powerful data-driven regularizers. While state-of-th
Externí odkaz:
http://arxiv.org/abs/2311.17744
Autor:
Zezulka, Sebastian, Genin, Konstantin
Deploying an algorithmically informed policy is a significant intervention in the structure of society. As is increasingly acknowledged, predictive algorithms have performative effects: using them can shift the distribution of social outcomes away fr
Externí odkaz:
http://arxiv.org/abs/2310.08349
Autor:
Sri Sudewi, Chien-Hung Li, Venkata Sai Sashankh Penki, Muhammad Zulfajri, Naorem Jemes Meitei, Genin Gary Huang
Publikováno v:
ACS Omega, Vol 9, Iss 46, Pp 46600-46609 (2024)
Externí odkaz:
https://doaj.org/article/3d8e5d25f1844c6384df196d6c4ca211
We present an efficient method for construction of a fully anti-commutative set of Pauli generators (elements of the Pauli group) from a commutative set of operators that are composed exclusively from Pauli $\hat x_i$ operators (purely X generators)
Externí odkaz:
http://arxiv.org/abs/2301.10690
Spatial scan statistics are well known and widely used methods for the detection of spatial clusters of events. In the field of spatial analysis of time-to-event data, several models of scan statistics have been proposed. However, these models do not
Externí odkaz:
http://arxiv.org/abs/2209.00279