Results 171 to 180 of about 17,286,981 (307)

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

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

Data-driven approach to the deep learning of the dynamics of a non-integrable Hamiltonian system. [PDF]

Sci Rep
Doria Rosales E, Carbone V, Lepreti F.
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

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

Pt‐Mediated Co‐Adsorption of Hydroxyl and Nitrogen‐Heterocyclic Species Over Cu/CuO Heterostructure Enhances Coupled Azotriazole Electrosynthesis and Dual‐Electrode Hydrogen Production

Angewandte Chemie, EarlyView.
Pt@Cu/CuO heterostructures were designed for electrochemical N─N coupling of 3,5‐diamino‐1H‐1,2,4‐triazole. Mechanism investigation revealed that the Pt sites mediated co‐adsorption of substrates and hydroxyl on Cu/CuO sites. The elaborate Pt@Cu/CuO achieved an ultralow working potential of 0.832 VRHE with a high FE of 95%. A long‐term stability of 600
Jiachen Li, Hanggu Su, Yuqiang Ma, Meng Li, Ruhao Zhang, Cihang Wang, Zihang Zhao, Jun Hu, Xiaogang Mu, Xuanjun Wang, Haixia Ma, Zhengxiao Guo   +11 more
wiley   +2 more sources

A Breadth‐First Pruned‐Enriched Rosenbluth Method for Force–Extension Simulations of Confined Semiflexible Chains

Advanced Intelligent Discovery, EarlyView.
The behaviors of semiflexible polymers such as DNA and protein are often reshaped by coupled interactions. Monte Carlo simulations assist in studying these systems. This work recasts the traditional chain‐growth strategy into a new framework: a fixed number of chains grow synchronously, while less relevant chains to the target system are removed and ...
Yihan Zhao, Jizeng Wang
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

Hamiltonian Dynamics and Fundamental Phenomena in Biophysics: A Review. [PDF]

Entropy (Basel)
Gori M, Franzosi R, Pettini G, Pettini M.   +3 more
europepmc   +1 more source

Existence and Exponential Decay of Homoclinics in a Nonperiodic Superquadratic Hamiltonian System

, 2013
[[abstract]]This paper deals with existence and exponential decay of homoclinic orbits in the first-order Hamiltonian system where the Hamiltonian function H(t,z) is nonperiodic in t∈R and superquadratic in z∈R2N.
Ding, Yan-Heng; Lee, Cheng
core