4.8 Article

Identification of chemical compositions from featureless optical absorption spectra: Machine learning predictions and experimental validations

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Interactions of Metal Nanoclusters with Light: Fundamentals and Applications

Tiankai Chen et al.

Summary: The interactions of metal nanoclusters with light depend on the core and protecting ligands/motifs, which determine the electronic structures and optical properties of the metal NCs. The protecting ligands/motifs also enhance the photoluminescence and chiral origin of metal NCs, strengthening their interactions with light.

ADVANCED MATERIALS (2022)

Article Computer Science, Artificial Intelligence

Automatic strain sensor design via active learning and data augmentation for soft machines

Haitao Yang et al.

Summary: This study presents a machine learning approach to design and fabricate high-performance strain sensors. A three-stage machine learning framework is used to automate the design process, with data augmentation and genetic algorithm optimization to improve prediction accuracy. Several data-driven design rules are determined through nanomaterial combinations and experimental validation.

NATURE MACHINE INTELLIGENCE (2022)

Article Materials Science, Multidisciplinary

An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties

Zekun Ren et al.

Summary: This article presents a framework for general inverse design that generates new crystals with user-defined properties using generative models. The validity of these generated crystals is verified using first-principles calculations.

MATTER (2022)

Article Chemistry, Multidisciplinary

Deep Learning Accelerated Determination of Hydride Locations in Metal Nanoclusters

Song Wang et al.

Summary: A deep-learning approach has been proposed to accelerate the determination of hydride locations in metal nanoclusters, overcoming the challenges of utilizing neutron crystallography. The method demonstrates efficiency in predicting hydride locations in copper nanoclusters and has the potential to be applied to other metal systems.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

Article Chemistry, Multidisciplinary

Self-Improving Photosensitizer Discovery System via Bayesian Search with First-Principle Simulations

Shidang Xu et al.

Summary: The study demonstrates a self-improving material discovery system for high-performance photosensitizers using accurate prediction and active learning. Through self-improving cycles, the system enhances model prediction accuracy and PS search ability, resulting in the discovery of numerous potential high-performance PSs.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Editorial Material Multidisciplinary Sciences

Prospects and challenges for computer simulations of monolayer-protected metal clusters

Sami Malola et al.

Summary: This passage discusses how precise knowledge of the chemical composition and atomic structure of nanosized systems can be used for detailed computational work to understand structure-property relations in metal clusters. It also mentions the challenges of developing effective simulation methods to account for cluster-environment interactions, potentially using components of electronic structure theory combined with machine learning algorithms.

NATURE COMMUNICATIONS (2021)

Article Chemistry, Physical

[Au7(SR)7] Ring as a New Type of Protection Ligand in a New Atomic Structure of Au15(SR)13 Nanocluster

Pengye Liu et al.

Summary: The new Au-15(SR)(13) nanocluster, featuring an Au-7(SR)(7) ring as a protection ligand, exhibits lower energy levels, a larger HOMO-LUMO gap, and high chemical stability. The proposed structure needs experimental confirmation despite discrepancies between calculated and experimental results.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Article Chemistry, Multidisciplinary

Machine Vision Automated Chiral Molecule Detection and Classification in Molecular Imaging

Jiali Li et al.

Summary: Scanning probe microscopy (SPM) is essential for real-space atomic imaging and has been increasingly used for studying the chirality of molecular nanostructures. A deep learning framework based on a machine vision algorithm was developed to efficiently analyze complex chiral patterns in SPM images, demonstrating accurate identification of molecular chirality in different supramolecular self-assemblies. This framework showcases the potential of machine learning algorithms for automated recognition of complex SPM image patterns in various research disciplines.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Multidisciplinary Sciences

An empirical survey of data augmentation for time series classification with neural networks

Brian Kenji Iwana et al.

Summary: This paper investigates data augmentation techniques for time series and their application in neural networks. Through a taxonomy and evaluation of various methods, the characteristics, advantages, and disadvantages of each method are analyzed to provide recommendations for time series data augmentation in neural network applications.

PLOS ONE (2021)

Article Chemistry, Multidisciplinary

Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules

Xiaobo Li et al.

Summary: Organic molecules play a crucial role in photocatalysts, but reliable structure-property design rules are difficult to formulate. By integrating experiment, computation, and machine learning, researchers were able to identify common structural features in molecules with high catalytic activity. The study marks a step towards the machine-learning assisted discovery of molecular organic photocatalysts, with potential applications beyond photocatalytic hydrogen evolution.

CHEMICAL SCIENCE (2021)

Article Computer Science, Interdisciplinary Applications

Crystallography companion agent for high-throughput materials discovery

Phillip M. Maffettone et al.

Summary: The article describes a computer program driven by artificial intelligence for autonomous characterization of X-ray diffraction data to discover new materials. By training an ensemble model using a physically accurate synthetic dataset, the program outputs probabilistic classifications to improve accuracy and save time, demonstrating applicability to various organic and inorganic materials.

NATURE COMPUTATIONAL SCIENCE (2021)

Article Chemistry, Physical

Purification and separation of ultra-small metal nanoclusters

Dan Li et al.

ADVANCES IN COLLOID AND INTERFACE SCIENCE (2020)

Article Multidisciplinary Sciences

Automated structure discovery in atomic force microscopy

Benjamin Alldritt et al.

SCIENCE ADVANCES (2020)

Article Chemistry, Physical

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

Antti Pihlajamaki et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Article Chemistry, Multidisciplinary

Studying the Growth of Gold Nanoclusters by Sub-stoichiometric Reduction

Tiankai Chen et al.

CELL REPORTS PHYSICAL SCIENCE (2020)

Article Chemistry, Multidisciplinary

Single-Nanoparticle Orientation Sensing by Deep Learning

Jingtian Hu et al.

ACS CENTRAL SCIENCE (2020)

Article Chemistry, Applied

Efficient Machine-Learning-Aided Screening of Hydrogen Adsorption on Bimetallic Nanoclusters

Marc O. J. Jager et al.

ACS COMBINATORIAL SCIENCE (2020)

Review Materials Science, Multidisciplinary

AI Applications through the Whole Life Cycle of Material Discovery

Jiali Li et al.

MATTER (2020)

Article Chemistry, Inorganic & Nuclear

Towards elucidating structure of ligand-protected nanoclusters

Michael J. Cowan et al.

DALTON TRANSACTIONS (2020)

Review Chemistry, Multidisciplinary

Electrospray Ionization Mass Spectrometry: A Powerful Platform for Noble-Metal Nanocluster Analysis

Tiankai Chen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

Article Chemistry, Multidisciplinary

N-heterocyclic carbene-functionalized magic-number gold nanoclusters

Mina R. Narouz et al.

NATURE CHEMISTRY (2019)

Article Chemistry, Multidisciplinary

Same Magic Number but Different Arrangement: Alkynyl-Protected Au25 with D3 Symmetry

Jiao-Jiao Li et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

Article Automation & Control Systems

Deep Learning Accelerated Gold Nanocluster Synthesis

Jiali Li et al.

ADVANCED INTELLIGENT SYSTEMS (2019)

Review Chemistry, Multidisciplinary

Au-25(SR)(18): the captain of the great nanocluster ship

Xi Kang et al.

NANOSCALE (2018)

Article Multidisciplinary Sciences

Revealing isoelectronic size conversion dynamics of metal nanoclusters by a noncrystallization approach

Qiaofeng Yao et al.

NATURE COMMUNICATIONS (2018)

Article Chemistry, Physical

Machine learning hydrogen adsorption on nanoclusters through structural descriptors

Marc O. J. Jager et al.

NPJ COMPUTATIONAL MATERIALS (2018)

Article Chemistry, Multidisciplinary

Fluorescence Color by Data-Driven Design of Genomic Silver Clusters

Stacy M. Copp et al.

ACS NANO (2018)

Article Chemistry, Multidisciplinary

Synthesis of Water-Soluble [Au-25(SR)(18)](-) Using a Stoichiometric Amount of NaBH4

Tiankai Chen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Review Chemistry, Multidisciplinary

Alkynyl Approach toward the Protection of Metal Nanoclusters

Zhen Lei et al.

ACCOUNTS OF CHEMICAL RESEARCH (2018)

Article Chemistry, Multidisciplinary

Machine-Learning Prediction of CO Adsorption in Thiolated, Ag-Alloyed Au Nanoclusters

Gihan Panapitiya et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Multidisciplinary Sciences

Determining molecular properties with differential mobility spectrometry and machine learning

Stephen W. C. Walker et al.

NATURE COMMUNICATIONS (2018)

Article Chemistry, Multidisciplinary

From Racemic Metal Nanoparticles to Optically Pure Enantiomers in One Pot

Huayan Yang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Multidisciplinary Sciences

Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning

A. Sanchez-Gonzalez et al.

NATURE COMMUNICATIONS (2017)

Article Multidisciplinary Sciences

Understanding seed-mediated growth of gold nanoclusters at molecular level

Qiaofeng Yao et al.

NATURE COMMUNICATIONS (2017)

Article Chemistry, Physical

Learning surface molecular structures via machine vision

Maxim Ziatdinov et al.

NPJ COMPUTATIONAL MATERIALS (2017)

Review Chemistry, Multidisciplinary

Atomically Precise Clusters of Noble Metals: Emerging Link between Atoms and Nanoparticles

Indranath Chakraborty et al.

CHEMICAL REVIEWS (2017)

Article Chemistry, Multidisciplinary

Structures and magnetism of mono-palladium and mono-platinum doped Au25(PET)18 nanoclusters

Shubo Tian et al.

CHEMICAL COMMUNICATIONS (2016)

Article Chemistry, Multidisciplinary

Structure of Chiral Au44(2,4-DMBT)26 Nanocluster with an 18-Electron Shell Closure

Lingwen Liao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Physical

High-resolution separation of thiolate-protected gold clusters by reversed-phase high-performance liquid chromatography

Yoshiki Niihori et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Chemistry, Multidisciplinary

The Structure and Optical Properties of the [Au18(SR)14] Nanocluster

Shuang Chen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Multidisciplinary

Structure Determination of [Au18(SR)14]

Anindita Das et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Physical

Reversible Size Control of Silver Nanoclusters via Ligand-Exchange

Megalamane Siddaramappa Bootharaju et al.

CHEMISTRY OF MATERIALS (2015)

Article Chemistry, Multidisciplinary

Atomically precise metal nanoclusters: stable sizes and optical properties

Rongchao Jin

NANOSCALE (2015)

Article Chemistry, Physical

X-ray Crystal Structure and Theoretical Analysis of Au25-xAgx(SCH2CH2Ph)18- Alloy

Chanaka Kumara et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Article Chemistry, Multidisciplinary

Nonsuperatomic [Au23(SC6H11)16]- Nanocluster Featuring Bipyramidal Au15 Kernel and Trimeric Au3(SR)4 Motif

Anindita Das et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Article Chemistry, Multidisciplinary

Structure of Au15(SR)13 and Its Implication for the Origin of the Nucleus in Thiolated Gold Nanoclusters

De-en Jiang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Article Multidisciplinary Sciences

Ultrastable silver nanoparticles

Anil Desireddy et al.

NATURE (2013)

Article Chemistry, Physical

On the structure of the thiolated Au-15 cluster

Alfredo Tlahuice-Flores et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Temperature-Dependent Optical Absorption Properties of Monolayer-Protected Au25 and Au38 Clusters

Mary Sajini Devadas et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Article Chemistry, Multidisciplinary

Isolation and Structural Characterization of an Octaneselenolate-Protected Au25 Cluster

Yuichi Negishi et al.

LANGMUIR (2011)

Article Chemistry, Physical

Size Focusing: A Methodology for Synthesizing Atomically Precise Gold Nanoclusters

Rongchao Jin et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

Article Chemistry, Inorganic & Nuclear

From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-Shell Clusters

De-en Jiang et al.

INORGANIC CHEMISTRY (2009)

Article Chemistry, Physical

Size Determination of Gold Clusters by Polyacrylamide Gel Electrophoresis in a Large Cluster Region

Keisaku Kimura et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2009)

Article Chemistry, Physical

Origin of Discrete Optical Absorption Spectra of M25(SH)18- Nanoparticles (M = Au, Ag)

Christine M. Aikens

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

Article Chemistry, Multidisciplinary

On the structure of thiolate-protected Au25

Jaakko Akola et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Chemistry, Multidisciplinary

Crystal structure of the gold nanoparticle [N(C8H17)4][Au25(SCH2CH2Ph)18]

Michael W. Heaven et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Chemistry, Multidisciplinary

Correlating the crystal structure of A thiol-protected Au25 cluster and optical properties

Manzhou Zhu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Multidisciplinary Sciences

Structure of a thiol monolayer-protected gold nanoparticle at 1.1 Å resolution

Pablo D. Jadzinsky et al.

SCIENCE (2007)