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RESEARCH PAPER · Current Opinion in Chemical Engineering · 2021

Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery

Aditya Nandy, Chenru Duan, Heather J. Kulik

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Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discoveryOriginalDetection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost24Effectiveness of Developing Self-Discovery and Exploration (SDE) Integrated Low Level Organism Taxonomy Module to Improve Collaboration Skill0OSCAR: an extensive repository of chemically and functionally diverse organocatalysts39Sources of Risk of AI Systems86Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation45OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts1cell2mol: encoding chemistry to interpret crystallographic data34Editorial overview: Data-centric catalysis and reaction engineering0Effect of hydrated shell layers on surface tension of electrolyte solutions: Insights from interpretable machine learning5Generative organic electronic molecular design informed by quantum chemistry21Improving molecular machine learning through adaptive subsampling with active learning24Self-Supervised Learning for data scarcity in a fatigue damage prognostic problem40A database of ultrastable MOFs reassembled from stable fragments with machine learning models89When Machine Learning and Deep Learning Come to the Big Data in Food Chemistry65Generative Organic Electronic Molecular Design via Reinforcement Learning Integration with Quantum Chemistry: Tuning Singlet and Triplet Energy Energy Levels0Generative Organic Electronic Molecular Design via Reinforcement Learning Integration with Quantum Chemistry: Tuning Singlet and Triplet Energy Levels1Efficient Deep Learning-Based Data-Centric Approach for Autism Spectrum Disorder Diagnosis from Facial Images Using Explainable AI46Experimental Investigation of Thermodynamic Stabilization in Boron Imidazolate Frameworks (BIFs) Synthesized by Mechanochemistry6Electric Power Consumption Prediction from Scarce Dataset with Entropy-Based Subset Selection Regression Tree (e-ss RT)1Machine Learning for Heavy Metal Removal from Water: Recent Advances and Challenges48Interpretable machine learning framework for catalyst performance prediction and validation with dry reforming of methane69A cloud platform for sharing and automated analysis of raw data from high throughput polymer MD simulations12Differential microthermometry enables high-throughput calorimetry2Crwgan: A Data Generation Technique to Enhance Surrogate-Assisted Optimization Problems0GLAS: an open-source easily expandable Git-based scheduling architecture for integral lab automation3Machine learning approaches for screening of materials in flexible electronic devices0Hybrid Quantum Neural Network Model with Catalyst Experimental Validation: Application for the Dry Reforming of Methane14Informative Training Data for Efficient Property Prediction in Metal–Organic Frameworks by Active Learning33Learning Design Rules for Catalysts Through Computational Chemistry and Machine Learning1Modern Automation in Organic Synthesis Laboratories5Molecular Adversarial Generative Graph Network Model for Large-scale Molecular Networks1Unsupervised Keypoints from Pretrained Diffusion Models12Optimization of 4D/3D printing via machine learning: A systematic review91Bridging Machine Learning and Thermodynamics for Accurate p K a Prediction37Trust Not Verify? The Critical Need for Data Curation Standards in Materials Informatics16From Data to Discovery: Recent Trends of Machine Learning in Metal–Organic Frameworks91Machine learning to assess and support safe drinking water supply: a systematic review22An efficient extraction method of journal-article table data for data-driven applications31Identifikasi Kelayakan Air Minum Dengan Metode Analisis Komponen Utama Berbasis Entropi0Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics2Harnessing surrogate models for data-efficient predictive chemistry: descriptors vs. learned hidden representations2Mechanism-infused machine learning for scattered metal recovery: SHAP decodes multiscale physicochemical drivers in refractory matrices1Multi-objective drug design with a scaffold-aware variational autoencoder7Navigating materials design spaces with efficient Bayesian optimization: a case study in functionalized nanoporous materials0The Future of Artificial Intelligence in the Face of Data Scarcity20Towards High-Throughput Materials Advancement: Thinking About Database Management in Our Studying-Polymers-on-a-Chip (SPOC) Platform1Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials10Machine Learning in Computational Design and Optimization of Disordered Nanoporous Materials30Recent developments in the use of machine learning in catalysis: A broad perspective with applications in kinetics69Development of a Hybrid Model for Risk Assessment and Management in Complex Road Infrastructure Projects14From failure to fusion: A survey on learning from bad machine learning models18A CRITICAL REVIEW OF DEEP LEARNING APPLICATIONS, CHALLENGES, AND FUTURE DIRECTIONS IN STRUCTURAL ENGINEERING3Integer linear programming for unsupervised training set selection in molecular machine learning0Advancements in regional geological Surveys: Insights from the 2024 China national regional geological survey conference and a six-year uranium exploration case study in Shaoguan, Guangdong4Rapid Discovery of Graphene Nanoflakes with Desired Absorption Spectra Using DFT and Bayesian Optimization with Neural Network Kernel6Machine learning-assisted advances and perspectives for electrolytes of protonic solid oxide fuel cells14AI-assisted wafer-scale exfoliation and transfer of 2D materials: status, challenges and perspectives9Hypershape Recognition: A General Framework for Moment-Based Molecular Similarity2203Chapter 9 Predictive precision: AI-enhanced measurement of mechanical properties in nanostructured polymer composites0Mathematical Optimization in Machine Learning for Computational Chemistry1Accelerating development of hydriodic acid decomposition catalysts for hydrogen production in thermochemical sulfur-iodine cycle via machine learning4AI-driven advances in the design of RTP and TADF luminescent material6Using high-throughput processing and characterization methods to investigate the role of synthesis conditions on the energy storage properties of a high entropy oxide0From molecular nanoarchitectonics to device integration: Coordination chemistry in next-generation photonic, electronic, and mechanical technologies7DFT and hybrid classical–quantum machine learning integration for photocatalyst discovery and hydrogen production16Intelligence frameworks for environmental pollution assessment: a review on air and water quality monitoring systems17Advances in SiC growth mechanisms and defects control strategies enhanced by machine learning perspective3Alumina-Supported Catalyst Development for Propane Dehydrogenation via Interpretable Machine Learning and Experimental Validation6Artificial Intelligence in Anaerobic Digestion: A Review of Sensors, Modeling Approaches, and Optimization Strategies34Machine learning pipelines for the design of solid-state electrolytes30Luminescent guardians: A comprehensive review of photoluminescent materials for anti-counterfeiting and invisible ink7Unravelling Magneto-Structural Correlations in Pseudo D 5 h /6 h -Symmetric Dy(III) Single-Molecule Magnets4Random forest regression for catalyst performance prediction and validation of tri‐reforming of methane ( TRM )1DFT modeling of electrocatalytic water splitting for improvement of experimental relevance9Challenges and strategies for hydrogen storage and carbon dioxide capture using metal-organic framework: Synergizing experimental and machine learning approach5Accelerating the discovery of MOF photocatalysts for CO 2 mitigation via interpretable machine learning and molecular fingerprinting0Digital Twins and AI-Driven Optimization in Biomining System0Rapid Quantitative Analysis of Silver Nanowire Synthesis Via UV-Vis Spectral Deconvolution1Role of polymeric nanocomposite for tissue engineering applications0AI-driven design and applications of quantum dots9Machine Learning-Assisted Polymer and Polymer Composite Design for Additive Manufacturing13Machine Learning as a Catalyst in Advanced Materials Research and Development0Out-of-distribution machine learning for materials discovery: Challenges and opportunities5A Multimodal Investigation of Controllability and Cognitive Load in Interactive Machine Learning1Accelerating quasiparticle physics: a review on the synergy of machine learning and density functional theory for excitons, polaritons, and plasmons0Thermophysical Property Prediction and Optimization of CO 2 –Binding Organic Liquids Using Kolmogorov–Arnold Networks and Optimized Quantum Descriptors0Zero-shot evidence-grounded extraction of blood–brain barrier nanoparticle design parameters with open-weight language models0Predictive Machine Learning Framework for Biochar Performance in Heavy Metals Remediation: A Decision-support Approach for Contaminated Soil Health Management1Data-driven approaches for functional ceramics3CA-SMART: An active learning framework for accelerating materials discovery under resource constraints1Leveraging large language models to address data scarcity in machine learning for graphene synthesis1Literature-derived knowledge graphs powered by large language models for mechanism-informed membrane design0Sustainable Fiber–Reinforced Polymer Nanocomposites: Processing–Structure–Property–Performance Relationships and Machine Learning–Driven Design1Machine Learning for Second‐ and Third‐Harmonic Generation: Benchmarks, Challenges, and a Roadmap for Data‐Driven Photonic Materials0Machine learning for biomaterials design2Integration of Artificial Intelligence and Microfluidics for Drug Delivery Applications0FastNano Liquid: An Automated Platform for Small‐Angle X‐ray Scattering‐Based Materials Discovery0

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  5. Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation

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  6. OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts

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  9. Effect of hydrated shell layers on surface tension of electrolyte solutions: Insights from interpretable machine learning

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  10. Generative organic electronic molecular design informed by quantum chemistry

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  11. Improving molecular machine learning through adaptive subsampling with active learning

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