Results 111 to 120 of about 1,416 (264)

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

AIChE Journal, EarlyView.
Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim, Silabrata Pahari, Joseph Sang‐Il Kwon   +2 more
wiley   +1 more source

Positive Electrochemical Potentials Induce Enhanced Chemoselectivity and Activity in the Thermocatalytic Hydrogenation of 3‐Nitrostyrene

Angewandte Chemie, EarlyView.
Induced by positive electrochemical potentials, thermocatalytic hydrogenation (TCH) of 3‐nitrostyrene with H2 delivers one single product with six‐fold enhanced yield. The enhanced selectivity and activity originate from changes in the adsorption geometry of 3‐nitrostyrene and in the surface concentration of 3‐nitrostyrene and hydrogen via a concurrent
Yunfei Jiao, Martina A. Pogany, Murielle F. Delley   +2 more
wiley   +2 more sources

Real‐Time Multicolor Fluorescence Microscopy via Cross‐Channel Acquisition and Deep‐Learning‐Based Inference

Advanced Intelligent Discovery, EarlyView.
Sequential multicolor fluorescence imaging in dynamic microsystems is constrained by acquisition speed and excitation dose. This study introduces a real‐time framework to reconstruct spectrally separated channels from reduced cross‐channel acquisitions (frames containing mixed spectral contributions).
Juan J. Huaroto, Yuxin Jin, Nicholas Roy, Sarthak Misra   +3 more
wiley   +1 more source

CONHARMONIC CURVATURE TENSOR OF A QUARTER-SYMMETRIC METRIC CONNECTION IN A KENMOTSU MANIFOLD [PDF]

, 2019
The object of the present paper is to study a Kenmotsumanifold admitting a quarter-symmetric metric connection whose conharmonic curvature tensor satisfies certain curvature ...
BARMAN, AJIT
core  

On concircular curvature tensor in a Lorentzian α-Sasakian manifold with respect to the quarter-symmetric non-metric connection

, 2019
In the present paper, some properties of concircular curvature tensor in a Lorentzian α-Sasakian manifold with respect to the quarter-symmetric non-metric connection have been ...
Prasad, Rajendra, Haseeb, Abdul
core   +1 more source

The Interoperability Challenge in DFT Workflows Across Implementations

Advanced Intelligent Discovery, EarlyView.
Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen, Tushar Singh Thakur, Manuel Dillenz, Johan M. Carlsson, Celso R. C. Rêgo, Eibar Flores, Hamidreza Hajiyani, Felix Hanke, Juan María García Lastra, Wolfgang Wenzel, Nicola Marzari, Tejs Vegge, Giovanni Pizzi, Ivano E. Castelli   +13 more
wiley   +1 more source

SOME NEW RESULTS ON PARA-SASAKIAN MANIFOLD WITH A QUATER-SYMMETRIC METRIC CONNECTION [PDF]

, 2015
The objective of the present paper is to study some new results on para-Sasakian manifold with a quarter-symmetric metric connection. We classify the para-Sasakian manifold with respect to the quarter-symmetric metric connection satisfying the conditions\
Haseeb, Abdul
core  

Quarter-symmetric connection on an almost Hermitian manifold and on a K\"ahler manifold

, 2023
The paper observes an almost Hermitian manifold as an example of a generalized Riemannian manifold and examines the application of a quarter-symmetric connection on the almost Hermitian manifold.
Maksimović, Miroslav, Zlatanović, Milan   +1 more
core  

A Robust Deep Temporal Causal Discovery Platform for Single‐Cell Gene Regulatory Network Reconstruction

Advanced Intelligent Discovery, EarlyView.
scTIGER2.0 is a deep‐learning framework that infers gene regulatory networks from single‐cell RNA sequencing data. By integrating correlation, pseudotime ordering, deep learning and bootstrap‐based significance testing, it reduces false positives and reveals directional gene interactions.
Nishi Gupta, Madison Dautle, Shaoqiang Zhang, Yong Chen   +3 more
wiley   +1 more source

Dataset for anomaly detection in a production wireless mesh community network. [PDF]

Data Brief, 2023
Cerdà-Alabern L, Iuhasz G.
europepmc   +1 more source