A Review of Multiscale Analysis: Examples from Systems Biology, Materials Engineering, and Other Fluid-Surface Interacting Systems
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book
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January 2005 |
Machine learning for heterogeneous catalyst design and discovery
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journal
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May 2018 |
Machine Learning for Computational Heterogeneous Catalysis
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journal
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June 2019 |
Machine learning in catalysis
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journal
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April 2018 |
Machine Learning for Catalysis Informatics: Recent Applications and Prospects
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journal
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December 2019 |
Understanding the Composition and Activity of Electrocatalytic Nanoalloys in Aqueous Solvents: A Combination of DFT and Accurate Neural Network Potentials
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journal
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April 2014 |
Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations
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journal
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February 2017 |
Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning
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journal
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September 2016 |
Acceleration of saddle-point searches with machine learning
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journal
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August 2016 |
To address surface reaction network complexity using scaling relations machine learning and DFT calculations
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journal
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March 2017 |
Genetic algorithms for computational materials discovery accelerated by machine learning
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journal
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April 2019 |
Definitions, methods, and applications in interpretable machine learning
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journal
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October 2019 |
Intelligible Models for HealthCare: Predicting Pneumonia Risk and Hospital 30-day Readmission
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conference
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January 2015 |
Distill-and-Compare
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conference
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December 2018 |
Opening the Black Box: Interpretable Machine Learning for Geneticists
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journal
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June 2020 |
Interpretable machine learning as a tool for scientific discovery in chemistry
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journal
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January 2020 |
Data mining in catalysis: Separating knowledge from garbage
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journal
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August 2008 |
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships
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journal
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November 2017 |
Predicting reaction performance in C–N cross-coupling using machine learning
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journal
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February 2018 |
Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization
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journal
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January 2020 |
Holistic prediction of enantioselectivity in asymmetric catalysis
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journal
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July 2019 |
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts
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journal
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January 2021 |
Machine-Learning-Augmented Chemisorption Model for CO 2 Electroreduction Catalyst Screening
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journal
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August 2015 |
High-throughput screening of bimetallic catalysts enabled by machine learning
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journal
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January 2017 |
Accelerated discovery of CO2 electrocatalysts using active machine learning
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journal
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May 2020 |
Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution
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journal
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September 2018 |
Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni 2 P from Nonmetal Surface Doping Interpreted via Machine Learning
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journal
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March 2018 |
Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo
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journal
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January 2019 |
machine.
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journal
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October 2001 |
Visualizing the effects of predictor variables in black box supervised learning models
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journal
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June 2020 |
Frontier Molecular Orbital Based Analysis of Solid–Adsorbate Interactions over Group 13 Metal Oxide Surfaces
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journal
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June 2020 |
Analysis of Updated Literature Data up to 2019 on the Oxidative Coupling of Methane Using an Extrapolative Machine‐Learning Method to Identify Novel Catalysts
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journal
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June 2021 |
Machine Learning-Guided Discovery of Underlying Decisive Factors and New Mechanisms for the Design of Nonprecious Metal Electrocatalysts
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journal
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July 2021 |
Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts
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journal
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July 2019 |
Stop explaining black box machine learning models for high stakes decisions and use interpretable models instead
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journal
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May 2019 |
Beyond Scaling Relations for the Description of Catalytic Materials
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journal
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February 2019 |
Discovery of Descriptors for Stable Monolayer Oxide Coatings through Machine Learning
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journal
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October 2018 |
Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning
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journal
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July 2018 |
Simple descriptor derived from symbolic regression accelerating the discovery of new perovskite catalysts
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journal
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July 2020 |
Using statistical learning to predict interactions between single metal atoms and modified MgO(100) supports
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journal
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July 2020 |
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
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journal
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August 2018 |
Symbolic regression in materials science
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journal
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June 2019 |
Data-science driven autonomous process optimization
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journal
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August 2021 |
Uncovering electronic and geometric descriptors of chemical activity for metal alloys and oxides using unsupervised machine learning
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journal
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September 2021 |
Subgroup discovery
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journal
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January 2015 |
Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2
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journal
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June 2021 |
Uncovering structure-property relationships of materials by subgroup discovery
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journal
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January 2017 |
Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
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journal
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September 2021 |
Identifying domains of applicability of machine learning models for materials science
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journal
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September 2020 |
Intelligible models for classification and regression
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conference
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January 2012 |
Theory-Guided Machine Learning Finds Geometric Structure-Property Relationships for Chemisorption on Subsurface Alloys
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journal
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November 2020 |
Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces
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journal
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October 2004 |
CO Chemisorption at Metal Surfaces and Overlayers
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journal
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March 1996 |
Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states
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journal
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June 2010 |
Explainable and trustworthy artificial intelligence for correctable modeling in chemical sciences
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journal
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October 2020 |
Bayesian learning of chemisorption for bridging the complexity of electronic descriptors
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journal
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November 2020 |
Infusing theory into deep learning for interpretable reactivity prediction
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journal
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September 2021 |
Causal inference in statistics: An overview
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journal
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January 2009 |
Modeling confounding by half-sibling regression
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journal
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July 2016 |
Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors
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journal
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June 2021 |
Materials Synthesis Insights from Scientific Literature via Text Extraction and Machine Learning
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journal
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October 2017 |
Discovery of complex oxides via automated experiments and data science
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journal
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September 2021 |
Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction
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journal
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June 2020 |
Computational catalyst discovery: Active classification through myopic multiscale sampling
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journal
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March 2021 |
Open Catalyst 2020 (OC20) Dataset and Community Challenges
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journal
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May 2021 |
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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journal
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July 2013 |
New tolerance factor to predict the stability of perovskite oxides and halides
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journal
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February 2019 |
Gaussian Processes in Machine Learning
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book
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January 2004 |
A Decision-Theoretic Generalization of On-Line Learning and an Application to Boosting
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journal
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August 1997 |
Autonomous intelligent agents for accelerated materials discovery
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journal
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January 2020 |
Factorial Sampling Plans for Preliminary Computational Experiments
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journal
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May 1991 |
An overview on subgroup discovery: foundations and applications
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journal
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November 2010 |
The Elements of Statistical Learning
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book
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January 2001 |