Results 171 to 180 of about 13,455 (261)

Unveiling Mechanisms of SEI Formation and Sodium Loss in Sodium Batteries via Interface Reactor Sampling

Advanced Science, EarlyView.
An “Interface Reactor” strategy boosts simulation stability by 2–3 orders of magnitude, enabling stable 100 ns molecular dynamics of electrode‐electrolyte interfaces. Distinct SEI formation mechanisms are revealed: mixed co‐formation in carbonates versus surface‐energy‐controlled NaF crystallization in ethers. Metadynamics simulations further elucidate
Zhoulin Liu, Ziliang Wang, Zherui Chen, Jianchun Sha, Fengzijun Pan, Pingyang Zhang, Yinghe Zhang   +6 more
wiley   +1 more source

A multi-period robust portfolio optimization framework using yager's entropy. [PDF]

PLoS One
Khosravi A, Sadjadi SJ.
europepmc   +1 more source

CLRe: A Synergistic Dual‐Engine Framework for One‐Step Retrosynthesis Prediction

Advanced Science, EarlyView.
CLRe uses a contrastive difficulty score to order pretrained seq2seq fine‐tuning for retrosynthesis. Reaction embeddings define the ranking score, and a cumulative easy‐to‐hard schedule expands from the easiest subset to the full training set while earlier examples remain active.
Tianhao Su, Xitao Wang, Musen Li, Guanhua Qin, Shunbo Hu, Tong‐Yi Zhang   +5 more
wiley   +1 more source

Identifying outstanding units in centralized systems: A DEA approach. [PDF]

PLoS One
Cheraghali Z, Rostamy-Malkhalifeh M.
europepmc   +1 more source

Artificial Intelligence‐Driven Inverse Design of Singlet Fission Candidates in the Acene family

Advanced Science, EarlyView.
In this work, we describe an AI‐driven inverse design platform predicting S1 and T1 energies across acenes with high accuracy. Using Hammett σ constants as descriptors and RNN models coupled with optimization algorithms, it efficiently explores ≈1014 structures, uncovering novel SF candidates from benzene to pentacene. Freely accessible at https://alba.
Rafael G. Uceda, Boris Pérez‐Cañedo, Sandra Míguez‐Lago, Carlos M. Cruz, Joaquín J. Torres, Omar Núñez, Luis Álvarez de Cienfuegos, Antonio J. Mota, Delia Miguel, Juan M. Cuerva   +9 more
wiley   +1 more source

An optimization method for flexible interconnection planning based on improved CNN-LSTM prediction and tunable relative entropy-driven chaotic evolution. [PDF]

PLoS One
Zhao X, Xing X, Guo X, Chao J, Hu D, Zhuan X.   +5 more
europepmc   +1 more source

Latent Diffusion Process With Mechanistic Guidance For Designing Functionally Graded Metamaterials With Perfect Connectivity

Advanced Science, EarlyView.
A latent diffusion‐based framework is proposed for designing functionally graded metamaterials with perfect connectivity. By integrating vector‐quantized latent representations with mechanistic guidance, the framework enables accurate inverse design toward target elastic properties.
Jongbin Yu, Dosung Lee, Namjung Kim
wiley   +1 more source

Economic, nutritional, and efficiency assessment of recycled casing soil and compost nutritional supplements for sustainable white button mushroom cultivation. [PDF]

PLoS One
Eslamizadeh A, Jari SK, Torkashvand AM, Farsi M, Salmi MS.   +4 more
europepmc   +1 more source

CoSP: Reconfigurable Metamaterial Inverse Design via Contrastive Pretrained Large Language Model

Advanced Science, EarlyView.
In this work, CoSP (contrastive multi‐state pretrain), an intelligent inverse design method for reconfigurable metamaterials based on a contrastive pretrained large language model, is proposed. Numerical experiments demonstrate that CoSP can design reconfigurable metamaterial structures for multi‐state, multi‐band optical responses, showing great ...
Shujie Yang, Yuqi Zhang, Xuzhe Zhao, Yansong Tang, Kaichen Dong   +4 more
wiley   +1 more source

SuperARC: a test for artificial superintelligence based on compressed modelling, recursive prediction and problem complexity. [PDF]

Nat Commun
Hernández-Espinosa A, Ozelim L, Abrahão FS, Zenil H.   +3 more
europepmc   +1 more source