Zobrazeno 1 - 10
of 1 142
pro vyhledávání: '"Wales, David J."'
Autor:
Pracht, Philipp, Pillai, Yuthika, Kapil, Venkat, Csányi, Gábor, Gönnheimer, Nils, Vondrák, Martin, Margraf, Johannes T., Wales, David J.
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods for infrared
Externí odkaz:
http://arxiv.org/abs/2408.08174
Autor:
Choy, Boy, Wales, David J.
Variational quantum algorithms (VQAs) have demonstrated considerable potential in solving NP-hard combinatorial problems in the contemporary near intermediate-scale quantum (NISQ) era. The quantum approximate optimisation algorithm (QAOA) is one such
Externí odkaz:
http://arxiv.org/abs/2401.04784
Publikováno v:
Journal of Statistical Physics, vol.191, art.8 (26p), year 2024
This note establishes, first of all, the monotonic increase with $N$ of the average $K$-body energy of classical $N$-body ground state configurations with $N\geq K$ monomers that interact solely through a permutation-symmetric $K$-body potential, for
Externí odkaz:
http://arxiv.org/abs/2312.00988
The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale resolution needed to understand these systems. However, the sensitive mix
Externí odkaz:
http://arxiv.org/abs/2311.01426
Autor:
Dicks, Luke, Wales, David J.
The $K$-means algorithm remains one of the most widely-used clustering methods due to its simplicity and general utility. The performance of $K$-means depends upon location of minima low in cost function, amongst a potentially vast number of solution
Externí odkaz:
http://arxiv.org/abs/2306.14346
Gene expression profiles are essential in identifying different cancer phenotypes. Clustering gene expression datasets can provide accurate identification of cancerous cell lines, but this task is challenging due to the small sample size and high dim
Externí odkaz:
http://arxiv.org/abs/2305.17279
Prior beliefs about the latent function to shape inductive biases can be incorporated into a Gaussian Process (GP) via the kernel. However, beyond kernel choices, the decision-making process of GP models remains poorly understood. In this work, we co
Externí odkaz:
http://arxiv.org/abs/2305.10748
Polariton chemistry holds promise for facilitating mode-selective chemical reactions, but the underlying mechanism behind the rate modifications observed under vibrational strong coupling is not well understood. Using the recently developed quantum t
Externí odkaz:
http://arxiv.org/abs/2304.13024
Publikováno v:
ICLR 2023 Workshop on Physics for Machine Learning
The ability to explain decisions made by machine learning models remains one of the most significant hurdles towards widespread adoption of AI in highly sensitive areas such as medicine, cybersecurity or autonomous driving. Great interest exists in u
Externí odkaz:
http://arxiv.org/abs/2304.02381