Results 111 to 120 of about 25,167 (267)

Large‐Scale Machine Learning to Screen for Small‐Molecule Senolytics

Advanced Intelligent Discovery, EarlyView.
A consistent workflow underpins all experiments in this study. A dedicated model‐selection dataset first identifies optimal hyperparameters for each algorithm. Models are then trained and rigorously evaluated on independent sets of molecules using the senolytic ratio SR. Comprehensive hyperparameter exploration across SMILES representations, task types,
Alexis Dougha, Jesus Gil, Pedro J. Ballester   +2 more
wiley   +1 more source

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

Advanced 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, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

AI‐BioMech: Deep Learning Prediction of Mechanical Behavior in Aperiodic Biological Cellular Materials

Advanced Intelligent Discovery, EarlyView.
AI‐BioMech is a deep learning framework that predicts the mechanical behavior of biological cellular materials directly from 2D images. By replacing traditional finite element analysis with semantic segmentation, it identifies stress and strain distributions with 99% accuracy, offering a high‐speed, scalable alternative for analyzing complex, aperiodic
Haleema Sadia, Marcelo A. Dias, Parvez Alam   +2 more
wiley   +1 more source

A Critical Assessment of Bonding Descriptors for Predicting Materials Properties

Advanced 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, Nidal Dhamrait, Katharina Ueltzen, Christina Ertural, Philipp Benner, Gian‐Marco Rignanese, Janine George   +6 more
wiley   +1 more source

Prediction‐Guided Two‐Step Solid‐State Exploration of Unknown Pseudo‐Ternary Oxides

Advanced Intelligent Discovery, EarlyView.
Prediction‐guided selection combined with two‐step solid‐state exploration enables efficient search of unknown pseudo‐ternary oxides. Broad robotic slurry screening followed by manual single‐phase isolation leads to the discovery of a new oxide, Ba5SnV6O22, showing how data‐guided experiments connect unexplored composition regions to new materials ...
Hiroyuki Hayashi
wiley   +1 more source

A Bi-level optimization method for integrated warehouse design, storage location assignment, and order picking. [PDF]

MethodsX
Moghadam MF, Khalili Damghani K, Ghezavati V, Komijan AR.   +3 more
europepmc   +1 more source

Spatially Informed Feature Selection and Machine Learning in Matrix‐Assisted Laser Desorption/Ionization Imaging for Cohort‐Scale Molecular Tissue Phenomics in Glioblastoma

Advanced Intelligent Discovery, EarlyView.
Matrix‐assisted laser desorption/ionization imaging‐based identification of reliable small molecule markers across heterogeneous glioblastoma cohorts is challenging with intensity‐only methods. We present spatially informed feature selection (SIFS), a spatially informed framework that prioritizes molecules consistently colocalizing with histopathology.
Shad A. Mohammed, Denis Abu Sammour, Dirk C. Hoffmann, Philipp Sievers, Tobias Bausbacher, Melissa Hahn, Yasemin Ucal, Iris Mildenberger, Christiane A. Opitz, Stefan Schmidt, Michael Platten, Oliver Wasenmüller, Wolfgang Wick, Andreas von Deimling, Tobias Kessler, Carsten Hopf   +15 more
wiley   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

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

A Two-Stage Allocation-Transportation Framework with Improved Holistic Swarm Optimization for Port Cargo Transportation Planning. [PDF]

Biomimetics (Basel)
Lu C, Li Y, Yang L, Liu T, Wang Y, Cai S.   +5 more
europepmc   +1 more source