Results 261 to 270 of about 222,230 (325)

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

Efficient data replication in distributed clouds via quantum entanglement algorithms. [PDF]

MethodsX
B PS, N R, Ravi J, C V, J G, I G, K DK, Muthusamy E.   +7 more
europepmc   +1 more source

Exploring Quantum Support Vector Regression for Predicting Hydrogen Storage Capacity of Nanoporous Materials

Advanced Intelligent Discovery, EarlyView.
In this study we employed support vector regressor and quantum support vector regressor to predict the hydrogen storage capacity of metal–organic frameworks using structural and physicochemical descriptors. This study presents a comparative analysis of classical support vector regression (SVR) and quantum support vector regression (QSVR) in predicting ...
Chandra Chowdhury
wiley   +1 more source

Quantum error correction for collective rotation channels on qudits

, 2013
Chi-Kwong Li, Mikio Nakahara, Yiu‐Tung Poon, Nung-Sing Sze   +3 more
openalex   +1 more source

Demonstration of high-fidelity entangled logical qubits using transmons. [PDF]

Nat Commun
Vezvaee A, Tripathi V, Morford-Oberst M, Butt F, Kasatkin V, Lidar DA.   +5 more
europepmc   +1 more source

Application of Neural Networks for Advanced Ir Spectroscopy Characterization of Ceria Catalysts Surfaces

Advanced Intelligent Discovery, EarlyView.
A novel convolutional neural network architecture enables rapid, unsupervised analysis of IR spectroscopic data from DRIFTS and IRRAS. By combining synthetic data generation with parallel convolutional layers and advanced regularization, the model accurately resolves spectral features of adsorbed CO, offering real‐time insights into ceria surface ...
Mehrdad Jalali, Lachlan Caulfield, Eric Sauter, Alexei Nefedov, Chengwu Yang, Christof Wöll   +5 more
wiley   +1 more source

Lattice surgery realized on two distance-three repetition codes with superconducting qubits. [PDF]

Nat Phys
Besedin I, Kerschbaum M, Knoll J, Hesner I, Bödeker L, Colmenarez L, Hofele L, Lacroix N, Hellings C, Swiadek F, Flasby A, Bahrami Panah M, Colao Zanuz D, Müller M, Wallraff A.   +14 more
europepmc   +1 more source

Limitations of Foundation Models in Energy Materials Simulations: A Case Study in Polyanion Sodium Cathode Materials

Advanced Intelligent Discovery, EarlyView.
Several simulation techniques are used to explore static and dynamic behavior in polyanion sodium cathode materials. The study reveals that universal machine learning interatomic potentials (MLIPs) struggle with system‐specific chemistry, emphasizing the need for tailored datasets.
Martin Hoffmann Petersen, Chiku Parida, Jonas Busk, Jin Hyun Chang, Arghya Bhowmik, Juan Maria Garcia Lastra   +5 more
wiley   +1 more source

FDTD-based design of high quality factor quantum dot photonic crystal nanolaser for next-generation nanotechnologies. [PDF]

Sci Rep
Farmani A, Omidniaee A.
europepmc   +1 more source

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source