Results 151 to 160 of about 38,563 (254)

Deep Learning–Based Extraction of Promising Material Groups and Common Features from High‐Dimensional Data: A Case of Optical Spectra of Inorganic Crystals

open access: yesAdvanced Intelligent Discovery, EarlyView.
We report a novel interpretation method for deep learning models based on feature extraction and clustering. Applying this method to an atomistic line graph neural network (ALIGNN) model trained on optical absorption spectra of 2,681 inorganic compounds obtained from first‐principles calculations, we successfully identify key factors underlying ...
Akira Takahashi   +3 more
wiley   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

open access: yesAdvanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi   +2 more
wiley   +1 more source

A Critical Assessment of Bonding Descriptors for Predicting Materials Properties

open access: yesAdvanced Intelligent Discovery, EarlyView.
The impact of new bonding descriptors in machine learning models for predicting material properties is assessed. Improvements are validated using significance tests, and new, intuitive descriptors for screening lattice thermal conductivity and projected force constants are introduced.
Aakash Ashok Naik   +6 more
wiley   +1 more source

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

open access: yesAdvanced 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   +2 more
wiley   +1 more source

Synthetic Expansion of Blood Dielectric Spectra at Microwave Frequencies Using Data-Driven Methods. [PDF]

open access: yesSensors (Basel)
Alhummada I   +5 more
europepmc   +1 more source

Interactive Prompt‐Guided Robotic Grasping for Arbitrary Objects Based on Promptable Segment Anything Model and Force‐Closure Analysis

open access: yesAdvanced Intelligent Systems, Volume 7, Issue 3, March 2025.
A laser pointer‐guided robotic grasping method for arbitrary objects based on promptable segment anything model and force‐closure analysis is presented. Grasp generation methods based on force‐closure analysis can calculate the optimal grasps for objects through their appearances. However, the limited visual perception ability makes robots difficult to
Yan Liu   +5 more
wiley   +1 more source

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