Results 141 to 150 of about 15,908 (261)

Factorization Machine‐Based Active Learning for Functional Materials Design with Optimal Initial Data

Advanced Intelligent Discovery, EarlyView.
This work investigates the optimal initial data size for surrogate‐based active learning in functional material optimization. Using factorization machine (FM)‐based quadratic unconstrained binary optimization (QUBO) surrogates and averaged piecewise linear regression, we show that adequate initial data accelerates convergence, enhances efficiency, and ...
Seongmin Kim, In‐Saeng Suh
wiley   +1 more source

Koopman-von Neumann and Weyl-Wigner Phase-Space Formulation of Inviscid Euler Flows. [PDF]

Entropy (Basel)
Molnar SM, Godfrey JR.
europepmc   +1 more source

Machine Learning‐Assisted Second‐Order Perturbation Theory for Chemical Potential Correction Toward Hubbard U Determination

Advanced Intelligent Discovery, EarlyView.
In this work, the Doubao large language model (LLM) is involved in the formula derivation processes for Hubbard U determination regarding the second‐order perturbations of the chemical potential. The core ML tool is optimized for physical domain knowledge, which is not limited to parameter prediction but rather serves as an interactive physical theory ...
Mingzi Sun, Tong Wu, Baian Chen, Zikang Li, Qiuyang Lu, Lu Lu, Hon Ho Wong, Cheuk Hei Chan, Bolong Huang   +8 more
wiley   +1 more source

A Geometry of Hamiltonian Mechanics. [PDF]

Entropy (Basel)
Elgressy G, Horwitz L.
europepmc   +1 more source

Evolution of Physical Intelligence Across Scales

Advanced Intelligent Discovery, EarlyView.
By following the evolution of physical intelligence across scales, this article shows how intelligence arises from materials, structures, physical interactions, and collectives. It establishes physical intelligence as the evolutionary foundation upon which embodied intelligence is built.
Ke Liu, Tianyun Huang, Aming Li, Pengyu Lv, Tingting Qin, Wenhui Chen, Hui Wei, Huiling Duan   +7 more
wiley   +1 more source

A First-Principles Thermodynamic Uncertainty Relation for Shortcuts to Adiabaticity. [PDF]

Entropy (Basel)
Perna GE, Centrone F, Calzetta E.
europepmc   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Mapping Proton‐Coupled Electron Transfer With Real Space Coordinates

Angewandte Chemie, EarlyView.
We explore how proton‐coupled electron transfer (PCET) proceeds on a potential energy surface defined by two coordinates for proton and electron transfer that are obtained from quantum chemical calculations. The two‐dimensional maps for PCET show distinct characteristics for concerted proton–electron transfer and hydrogen atom transfer.
Adam Šrut, Martin Diefenbach, Marvin L. Kronenberger, Benjamin J. Lear, Vera Krewald   +4 more
wiley   +2 more sources

Accurate simulations of magnetic excitations in the neutron simulation package <i>McStas</i>. [PDF]

J Appl Crystallogr
Schack SB, Krighaar KML, Lenander EY, Lefmann K.   +3 more
europepmc   +1 more source

Factorization Machine with Iterative Quantum Reverse Annealing: A Python Package for Batch Black‐Box Optimization With Reverse Quantum Annealing

Advanced Intelligent Discovery, EarlyView.
Factorization machine with iterative quantum reverse annealing (FMIRA) leverages quantum reverse annealing to perform batch black‐box optimization. Factorization machine with quantum annealing (FMQA) is a widely used python package for solving black‐box optimization problems using D‐Wave quantum annealers.
Andrejs Tučs, Ryo Tamura, Koji Tsuda
wiley   +1 more source