Results 131 to 140 of about 1,541 (214)

MolMiner: Toward Controllable, Three‐Dimensional‐Aware, Fragment‐Based Molecular Design

Advanced Intelligent Discovery, EarlyView.
MolMiner is a fragment‐based, geometry‐aware, and order‐agnostic generative model for molecular design with strong inductive biases. Using symmetry‐aware fragment assembly, dynamic three‐dimensional geometry, and multi‐property conditioning, MolMiner enables interpretable and controllable molecular generation.
Raul Ortega‐Ochoa, Tejs Vegge, Jes Frellsen   +2 more
wiley   +1 more source

Stability analysis and numerical simulation of nonlocal extended epidemic models using positivity-preserving scheme. [PDF]

Sci Rep
Yousuf M, Alshakhoury N.
europepmc   +1 more source

Data‐Efficient Cycle‐Level Capacity Prediction Using 1D Deep Convolutional Network

Advanced Intelligent Discovery, EarlyView.
We introduce DeepBat, a deep learning framework featuring a 1D convolutional backbone designed to extract latent degradation patterns from a microstructurally diverse electrode dataset. By learning complex formulation–performance relationships, the model accurately predicts long‐term specific discharge capacity using limited early‐cycle data, providing
Tao Huang, Bing Sun, Zhigang Chen, Chenyu Zhao, Eugene Bakker, Yaojie Lei, Lingfei Zhao, Shijian Wang, Chao Liu, Virginia Xiaojun He, Bahram Shirzadi, Hao Liu, Xin Xi, Ruiliu Liu, Dongqing Wu, Guodong Long, Guoxiu Wang   +16 more
wiley   +1 more source

Intelligent computing and sensitivity analysis of unsteady darcy-forchheimer nanofluid flow over an inclined permeable disk subject to thompson-troian slip conditions. [PDF]

Discov Nano
Aldhafeeri AA, Raizah Z, Yasmin H, Algehyne EA.   +3 more
europepmc   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

Some new results on interval-valued volterra integro-differential equations for caputo fractional derivative. [PDF]

Sci Rep
Noureen S, Zehra A, Tolasa FT.
europepmc   +1 more source

A NEAT Approach to Evolving Neural‐Network‐Based Optimization of Chiral Photonic Metasurfaces: Application of a NeuroEvolution‐of‐Augmenting‐Topologies Pipeline

Advanced Intelligent Systems, EarlyView.
Neuro‐evolution can boost machine‐learning optimization of chiral metasurfaces. By integrating the NEAT algorithm into a deep‐learning framework, we enable the efficient design of visible‐spectrum chiroptical responses. NEAT autonomously evolves neural‐network architectures and weights, reducing manual tuning.
Davide Filippozzi, Arash Rahimi‐Iman
wiley   +1 more source

Systematic comparison of inverse Langevin function approximations in stochastic dumbbell dynamics. [PDF]

J Nonnewton Fluid Mech
Cromer M, Vasquez PA.
europepmc   +1 more source

Interpretable Short‐Term Electric Load Forecasting

Advanced Intelligent Systems, EarlyView.
A temporal fusion transformer is implemented to generate day‐ahead forecasts of the hourly electrical load of a departmentbuilding at an Italian university. A forecasting performance improvement of more than 25% compared with established benchmark models and a provision of inherent robust interpretability insights reveal the potential of this model for
Alessandro Nicola, Giorgia Ghione, Vincenzo Randazzo, Vincenzo Franzitta, Marco Badami, Eros Pasero, Giansalvo Cirrincione   +6 more
wiley   +1 more source

Deterministic, stochastic, and mean-field PDE models in neuroscience. [PDF]

Front Comput Neurosci
Çetin C, Piqueira JRC, İzgi B, Peker-Dobie A, Ahmetolan S, Özkaya M.   +5 more
europepmc   +1 more source