Results 131 to 140 of about 2,865,652 (295)

Partial Cartesian Graph Product

CoRR, 2018
In this paper we define a new product-like binary operation on directed graphs, and we discuss some of its properties. We also briefly discuss its application in constructing the subtyping relation in generic nominally-typed object-oriented programming languages.
openaire   +3 more sources

Similarity‐Enhanced Representation Learning of Non‐Canonical Amino Acids for Therapeutic Peptide Modeling

Advanced Science, EarlyView.
Non‐canonical amino acids (ncAAs) enhance peptide therapeutics but remain difficult to model computationally. SinCAA, a similarity‐enhanced pretraining framework, jointly optimizes contrastive learning guided by a novel conformational similarity metric with masked node reconstruction, capturing both functional relationships and chemical identity of ...
Chencheng Xu, Lesong Wei, Jianmin Wang, Yuanpeng Xiong, Ruochi Zhang, Yu Wang, Chao Zha, Qiangcheng Zeng, Xin Gao   +8 more
wiley   +1 more source

Cartesian atomic moment machine learning interatomic potentials

npj Computational Materials
Machine learning interatomic potentials (MLIPs) have substantially advanced atomistic simulations in materials science and chemistry by balancing accuracy and computational efficiency.
Mingjian Wen, Wei-Fan Huang, Jin Dai, Santosh Adhikari   +3 more
doaj   +1 more source

Abstract Representation of Movement Parameters in Basal Ganglia Output

Advanced Science, EarlyView.
The basal ganglia output provides a scalable velocity/position signal across behavioral contexts, supporting the idea that these variables are represented in the brain as abstract entities rather than as fixed changes in joint angles or specific sets of body effectors.
Ana Silvia Báez‐Cordero, Diana I. Ortega‐Romero, Claudia I. Pérez‐Díaz, Pavel E. Rueda‐Orozco   +3 more
wiley   +1 more source

Conformal Reconfigurable Intelligent Surfaces: A Cylindrical Geometry Perspective

Advanced Electronic Materials, EarlyView.
Cylindrical reconfigurable intelligent surfaces are explored for low‐complexity beam steering using one‐bit meta‐atoms. A multi‐level modeling approach, including optimization‐based synthesis, demonstrates that even minimal hardware can support directive scattering.
Filippo Pepe, Ivan Iudice, Giuseppe Castaldi, Marco Di Renzo, Vincenzo Galdi   +4 more
wiley   +1 more source

THE CHROMATIC NUMBER OF CARTESIAN PRODUCTS

, 2009
This paper studies the Chromatic Number of Cartesian Products and Permutation Graphs. The main results of this paper are for every two graphs G and H, Chromatic Number of Cartesian Product G and H is the maximum of chromatic number Of G and Chromatic ...
A.Sri Krishna Chaitanya, Dr.J.Venkateswara Rao   +1 more
core   +1 more source

Assessing Mesoscale Heterogeneities in Hard Carbon Electrodes Through Deep Learning‐Assisted FIB‐SEM Characterization, Manufacturing and Electrochemical Modeling

Advanced Energy Materials, EarlyView.
A combination of discrete and finite element method models for the current collector deformation and electrochemical performance analysis, respectively. The models are calibrated and validated with electrochemical and imaging data of hard carbon electrodes. These electrodes were manufactured with different parameters (slurry solid contents of 35 and 40
Soorya Saravanan, Imelda Cardenas‐Sierra, Pei Sun, Hari Raj, Daniele Duranti, Mahnoor Nafees, Edoardo Rossi, Marco Sebastiani, Paul Vigneaux, Martin Petit, Maxime Moreaud, Francisco Fernandez, Alejandro A. Franco   +12 more
wiley   +1 more source

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

From Top to Bottom: Manufacturing Process‐Context Aware Resolution of Energy Device Electrodes Through a 3D Diffusion Generative Model

Advanced Energy Materials, EarlyView.
The application of a generative diffusion model, enhanced with a training data augmentation pipeline retaining the manufacturing process context of electrode microstructures, leads to improved fidelity of the through‐plane tortuosity factor in the AI generated samples.
Victor Ramirez‐Camacho, Siwar Ben Hadj Ali, Maxence Desnoyers, Francisco Fernandez, Nassima Benammar, Alejandro A. Franco   +5 more
wiley   +1 more source

FIRE‐GNN: Force‐Informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties

Advanced Intelligent Discovery, EarlyView.
This study introduces FIRE‐GNN, a force‐informed, relaxed equivariant graph neural network for predicting surface work functions and cleavage energies from slab structures. By incorporating surface‐normal symmetry breaking and machine learning interatomic potential‐derived force information, the approach achieves state‐of‐the‐art accuracy and enables ...
Circe Hsu, Claire Schlesinger, Karan Mudaliar, Jordan Leung, Robin Walters, Peter Schindler   +5 more
wiley   +1 more source