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Showing 20 of 757 academic articles

Deep learning for computational chemistry

Garrett B. Goh, Nathan O. Hodas, Abhinav Vishnu • Journal of Computational Chemistry (2017)

The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning,...

OPENALEX Open Access DOI: https://doi.org/10.1002/jcc.24764

Weed Detection from Unmanned Aerial Vehicle Imagery Using Deep Learning—A Comparison between High-End and Low-Cost Multispectral Sensors

Anna Teresa Seiche, Lucas Wittstruck, Thomas Jarmer • Sensors (2024)

In order to meet the increasing demand for crops under challenging climate conditions, efficient and sustainable cultivation strategies are becoming essential in agriculture. Targeted herbicide use reduces environmental pollution and effect...

DOAJ Open Access (DOAJ) DOI: 10.3390/s24051544

Deep-learning seismology

S. Mostafa Mousavi, Gregory C. Beroza • Science (2022)

Seismic waves from earthquakes and other sources are used to infer the structure and properties of Earth's interior. The availability of large-scale seismic datasets and the suitability of deep-learning techniques for seismic data processin...

OPENALEX DOI: https://doi.org/10.1126/science.abm4470

Towards Neural‐Network‐Based Optical Temperature Sensing of Semiconductor Membrane External Cavity Laser

Jakob Mannstadt, Arash Rahimi‐Iman • Advanced Sensor Research (2025)

Abstract A machine‐learning (ML) non‐contact method to determine the temperature of a laser gain medium via its laser emission with a trained few‐layer neural‐network (NN) model is presented. The training of the feed‐forward NN enables the ...

DOAJ Open Access (DOAJ) DOI: 10.1002/adsr.70009

Learning metal microstructural heterogeneity through spatial mapping of diffraction latent space features

Mathieu Calvat, Chris Bean, Dhruv Anjaria, Hyoungryul Park et al. • npj Computational Materials (2025)

Abstract To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-b...

DOAJ Open Access (DOAJ) DOI: 10.1038/s41524-025-01770-8

Data-driven performance prediction of polymer solar cells using multi-layer perceptron with Bayesian hyperparameter tuning

Sun Ping • Materials Research Express (2026)

Polymer solar cells (PSCs) rely on labor-intensive trial-and-error experiments to optimize power conversion efficiency (PCE), due to complex coupling of molecular electronic properties, blend morphology and fabrication parameters. This work...

DOAJ Open Access (DOAJ) DOI: 10.1088/2053-1591/aeaacc

Unraveling the relationship between key aroma components and sensory properties of fragrant peanut oils based on flavoromics and machine learning

Binfang Hu, Chunhua Zhang, Baijun Chu, Peishan Gu et al. • Food Chemistry: X (2023)

Key aroma components of 33 fragrant peanut oils with different aroma types were screened by combined using flavoromics and machine learning. A total of 108 volatile compounds were identified and 100 kinds of them were accurately quantified,...

DOAJ Open Access (DOAJ) DOI: 10.1016/j.fochx.2023.100880

Machine learning unifies the modeling of materials and molecules

Albert P. Bartók, Sandip De, Carl R. Poelking, Noam Bernstein et al. • Science Advances (2017)

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modeling, underpinning our understanding of chemical and materials properties and transformations. We show that a machine-learning model, based on a...

OPENALEX cc-by-nc DOI: https://doi.org/10.1126/sciadv.1701816 PMC: 5729016

Machine learning for chemical discovery

Alexandre Tkatchenko • Nature Communications (2020)

Discovering chemicals with desired attributes is a long and painstaking process. Curated datasets containing reliable quantum-mechanical properties for millions of molecules are becoming increasingly available. The development of novel mach...

OPENALEX cc-by DOI: https://doi.org/10.1038/s41467-020-17844-8 PMC: 7431574

Machine Learning‐Driven Biomaterials Evolution

Ady Suwardi, Fuke Wang, Kun Xue, Ming‐Yong Han et al. • Advanced Materials (2021)

Biomaterials is an exciting and dynamic field, which uses a collection of diverse materials to achieve desired biological responses. While there is constant evolution and innovation in materials with time, biomaterials research has been ham...

OPENALEX DOI: https://doi.org/10.1002/adma.202102703

GAUSSIAN PROCESSES FOR MACHINE LEARNING

Matthias Seeger • International Journal of Neural Systems (2004)

Gaussian processes (GPs) are natural generalisations of multivariate Gaussian random variables to infinite (countably or continuous) index sets. GPs have been applied in a large number of fields to a diverse range of ends, and very many dee...

OPENALEX Open Access DOI: https://doi.org/10.1142/s0129065704001899

Machine Learning for Computational Heterogeneous Catalysis

Philomena Schlexer, Kirsten T. Winther, José Antonio Garrido Torres, Verena Streibel et al. • ChemCatChem (2019)

Abstract Big data and artificial intelligence has revolutionized science in almost every field – from economics to physics. In the area of materials science and computational heterogeneous catalysis, this revolution has led to the developme...

OPENALEX DOI: https://doi.org/10.1002/cctc.201900595

Optimization of Operational Parameters for Bio‑Oil Production from Municipal Solid Waste via Microwave Pyrolysis

Mazen Kadhim Shekedl, Farhad Salimi, Neda Azimi • Journal of Renewable Energy and Environment (2026)

The efficiency of bio-oil production from municipal solid waste was investigated using microwave-assisted pyrolysis. The effects of temperature, pyrolysis time, and microwave power on bio-oil yield were evaluated using Response Surface Meth...

DOAJ Open Access (DOAJ) DOI: 10.30501/jree.2026.563599.2716

Hybrid-Timescale Physics-Informed Neural Network for Electrical Equivalent Impedance Identification in Induction Heating Systems

Oscar Lahuerta, Claudio Carretero, Luis Angel Barragan, Denis Navarro et al. • IEEE Open Journal of the Industrial Electronics Society (2026)

This article introduces a hybrid variant of a physics-informed neural network (PINN) that is designed to effectively capture both the rapid dynamics of electrical variables and the slower dynamics of state parameters in a domestic induction...

DOAJ Open Access (DOAJ) DOI: 10.1109/OJIES.2026.3663897

Artificial Neural Network (ANN) Approach to Predict Tensile Properties of Longitudinally Placed Fiber Reinforced Polymeric Composites including Interphase

Sagar Chokshi, Piyush Gohil, Vijay Parmar, Vijaykumar Chaudhary • Mechanics of Advanced Composite Structures (2025)

Machine Learning has become prevalent nowadays for predicting data on the mechanical properties of various materials and is widely used in various polymeric applications. In the present study, Artificial Neural Network (ANN), a computationa...

DOAJ Open Access (DOAJ) DOI: 10.22075/macs.2024.33874.1664

Machine learning in pain research

Jörn Lötsch, Alfred Ultsch • Pain (2017)

1. Introduction Pain and pain chronification are incompletely understood and unresolved medical problems that continue to have a high prevalence.14 It has been accepted that pain is a complex phenomenon.2,32,72 Contemporary methods of compu...

OPENALEX cc-by-nc-nd DOI: https://doi.org/10.1097/j.pain.0000000000001118 PMC: 5895117

Attention-based functional-group coarse-graining: a deep learning framework for molecular prediction and design

Ming Han, Ge Sun, Paul F. Nealey, Juan J. de Pablo • npj Computational Materials (2025)

Abstract Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data...

DOAJ Open Access (DOAJ) DOI: 10.1038/s41524-025-01836-7

High temperature Nb-Si alloys using data science: optimization of fracture toughness and high-temperature strength

Chao Xu, Dezhi Chen, Xiaofu Zhang, Qi Wang et al. • Nature Communications (2026)

Abstract High temperature Nb-Si based alloys face a critical challenge: achieving adequate room-temperature fracture toughness ( > 18 MPa·m1/2) for processing while maintaining high-temperature strength, properties that typically compete wi...

DOAJ Open Access (DOAJ) DOI: 10.1038/s41467-026-75353-6