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RESEARCH PAPER · Chemical Reviews · 2022

Applications of Artificial Intelligence and Machine Learning Algorithms to Crystallization

Christos Xiouras, Fabio Cameli, Gustavo Lunardon Quilló, Michail E. Kavousanakis, Dionisios G. Vlachos, Georgios D. Stefanidis

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Applications of Artificial Intelligence and Machine Learning Algorithms to CrystallizationOriginalRevealing the role of polymer in the robust preparation of the 2,4-dichlorophenoxyacetic acid metastable crystal form by AI-based image analysis13Synthetic Strategies toward Higher Cocrystals of Some Resorcinols25Iterative model-based optimal experimental design for mixture-process variable models to predict solubility5Benefits of Application of Process Optimization in Pharmaceutical Manufacturing: A Panoramic View1Optimized identification of cheese products based on Raman spectroscopy and an extreme learning machine20A synthetic machine learning framework for complex crystallization processes: The case study of the second-order asymmetric transformation of enantiomers19Building confidence in deep Learning-based image analytics for characterization of pharmaceutical samples9Enabling technologies for process intensification in pharmaceutical research and manufacturing21Modeling and Predictive Control of Cooling Crystallization of Potassium Sulfate by Dynamic Image Analysis: Exploring Phenomenological and Machine Learning Approaches29Crystallization: A Tool for Asymmetric Synthesis and Isolation2Integrating Machine Learning and Molecular Simulation for Material Design and Discovery10A crystallization case study toward optimization of expensive to evaluate mathematical models using Bayesian approach54Computer Modeling and Machine Learning in Chemistry and Materials Science: From Properties and Reactions of Small Organic and Inorganic Molecules to the Smart Design of Polymers and Composites11Developing diagnostic tools for canine periodontitis: combining molecular techniques and machine learning models5Opportunities for Machine Learning and Artificial Intelligence to Advance Synthetic Drug Substance Process Development39MatGPT: A Vane of Materials Informatics from Past, Present, to Future74Discovery of structure–property relations for molecules via hypothesis-driven active learning over the chemical space9Optimizing environmental sustainability in pharmaceutical 3D printing through machine learning29Transforming organic chemistry research paradigms: Moving from manual efforts to the intersection of automation and artificial intelligence5Improved modeling of crystallization processes by Universal Differential Equations22A step forward in food science, technology and industry using artificial intelligence86Towards physics-informed explainable machine learning and causal models for materials research34Controlling Paracetamol Unseeded Batch Crystallization with NMPC and Inverse Model3Developing a model-driven workflow for the digital design of small-scale batch cooling crystallisation with the antiviral lamivudine9Analyzing the Performance and Efficiency of Machine Learning Algorithms, such as Deep Learning, Decision Trees, or Support Vector Machines, on Various Datasets and Applications28A critical review of machine learning algorithms in maritime, offshore, and oil & gas corrosion research: A comprehensive analysis of ANN and RF models69Machine Learning-Guided Prediction of Cocrystals Using Point Cloud-Based Molecular Representation25Data‐driven identification of crystallization kinetics25Machine learning for polyphenol-based materials10Inhibition of Crystal Nucleation and Growth: A Review107Rapid prototyping of a modular optical flow cell for image-based droplet size measurements in emulsification processes8OpenCrystalData: An open-access particle image database to facilitate learning, experimentation, and development of image analysis models for crystallization processes.7Application Research of Intelligent Search System Based on Clustering Algorithm0A changing paradigm in industrial pharmaceutical crystallization11Artificial Intelligence Assisted Pharmaceutical Crystallization26Enhanced sustainability with crystallization in continuous flow4Machine Learning Methods to Improve Crystallization through the Prediction of Solute–Solvent Interactions5The Application of Supervised Learning Algorithms in Predicting the Formation Energy of NLO Crystals3Recent Advances in the Application of Machine Learning to Crystal Behavior and Crystallization Process Control39Machine Learning as a Part of Pharmaceutical Product Development1Current trends and advancements in crystallization and single-crystal structural analysis of small molecules45Infrared Microscopy: A Multidisciplinary Review of Techniques, Applications, and Ethical Dimensions5Teaching cases of eigenvalues and eigenvectors in the context of artificial intelligence1Paracetamol polymorphs detection in suspension via a new ex situ Fourier Transform Near Infrared spectroscopy method9Nucleation Patterns of Polymer Crystals Analyzed by Machine Learning Models9An Enhanced Deep Learning-Based Pharmaceutical Crystal Detection with Regional Filtering2Deciphering the molecular complexity: Employing density functional theory to probe 2-aminopyridinium 4-methyl benzene sulfonate elucidates synthesis methodologies, spectroscopic trends, reactivity patterns, molecular dynamics, and antibacterial properties4Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design10Information Network Security Situation Awareness Based on Artificial Intelligence and Machine Learning Algorithms0Effect of the Functional Group Position in Coformers on Ternary Cocrystals: A Case of Sulfamoylbenzoic Acids3The ARTISTIC Battery Manufacturing Digitalization Initiative: From Fundamental Research to Industrialization24Artificial Intelligence in X-Ray imaging: advances, challenges, and future directions0The synergy of artificial intelligence and nanotechnology towards advancing innovation and sustainability - A mini-review116Examining the utilization of web-based discussion tools in teaching and learning organic chemistry in selected Rwandan secondary schools9Advanced drug delivery systems in the management of CNS disorders0MLAPI: A framework for developing machine learning-guided drug particle syntheses in automated continuous flow platforms8Predicting Crystalline Material Properties with AI: Bridging Molecular to Particle Scales6Digital Design of Cooling Crystallization Processes Using a Machine Learning-Based Strategy14Crystal Structure Prediction Using Generative Adversarial Network with Data-Driven Latent Space Fusion Strategy19Neural Network Inverse Model Controllers for Paracetamol Unseeded Batch Cooling Crystallization16Deep learning-based image analysis with RTFormer network for measuring 2D crystal size distribution during cooling crystallization of β form L-glutamic acid5Machine Learning Algorithm to Predict Methane Adsorption Capacity of Coal17Unveiling novel grub-style pentacene crystals driven by hierarchical self-assembled crystallization0Applications of machine learning for modeling and advanced control of crystallization processes: Developments and perspectives24Lactate-related gene signatures as prognostic predictors and comprehensive analysis of immune profiles in nasopharyngeal carcinoma16Recent advances in molecular mechanisms of gas hydrate growth7Unveiling the potential of metal-organic framework-based membranes: Transforming material science for a sustainable future8Advances in Pharmaceutical Oral Solid Dosage Forms1AI-Enabled Polymer Processing Technology0Hybrid approach for effective location identification of sudden water pollution in looped river network0Investigating structural biophysical features for antigen-binding fragment crystallization via machine learning5Network Pharmacology and in Vitro Experiments Based Strategy to Explore the Effects of Jujuboside a on the Proliferation and Migration Ability of Glioma Cells0Neutron macromolecular crystallography0Transition metal phosphide/ molybdenum disulfide heterostructures towards advanced electrochemical energy storage: recent progress and challenges40Data science of the in silico crystallization5Unveiling diabetes onset: Optimized XGBoost with Bayesian optimization for enhanced prediction40The role of 5G network in revolutionizing agriculture for sustainable development: A comprehensive review33Hybrid Semi-mechanistic and Machine Learning Solubility Regression Modeling for Crystallization Process Development7Modern, Efficient, and Differentiable Transport Equation Models Using JAX: Applications to Population Balance Equations9Tuning the Crystallinity of a Metal–Organic Coordination Network at the Liquid–Solid Interface3Machine Learning Clustering of Water‐Water Interactions in the Cambridge Structural Database1Identifying the optimal gap separation of national physics laboratory (NPL) catamaran model using machine learning algorithms2A robust deep reinforcement learning approach for the control of crystallization processes6Base modified mesoporous silica adsorbent for heavy metal adsorption: Optimization of adsorption efficiency with machine learning algorithms8Data-driven approach for optimizing the Czochralski process and predictive modeling: A finite element and machine learning analysis18Interpretable and uncertainty-aware machine learning for trustworthy prediction in batch crystallization7Ammonium Organosulfonates as Machine Learning-Driven “Crystallization Cocktails” for the Structure Determination of Liquid Molecules2Imaging Based Fault Detection and Diagnosis of Potassium Dihydrogen Phosphate Batch Crystallization Process0Progress of Machine Learning in Molecular Crystal Design and Crystallization Development11Recent Advances in Reinforcement Learning for Chemical Process Control31Advanced analytical and digital approaches for proactive detection of food fraud as an emerging contaminant threat27Data-Driven Modeling for the Enhanced Understanding for the Crystallization of an Active Pharmaceutical Ingredient3Data-driven Digital Design of Pharmaceutical Crystallization Processes3Development of a Hybrid Model for the Paracetamol Batch Dissolution in Ethanol Using Universal Differential Equations0Advancing Microstructural Analysis: Practical and High-Throughput AI-Based Image Processing and Automated Data Analysis Techniques for Quantification of Structural Parameters for Multicomponent Catalyst Systems9A mini review of machine learning methods for predicting gas adsorption capacity of coal4Advances and Challenges in Computational Simulation of Calcium Phosphate Nucleation2A Methodological Review of Extraction, Purification, and Identification Techniques for Natural Bioactive Compounds19CO2 oxidative dehydrogenation of propane over a GaN supported on Ga-modified MFI zeolite catalyst2Concept of the Supporting Substructure in Intermetallics: V, Nb, and Ta Binary Compounds and Alloys2FEM-ANN hybrid model for large-scale silicon ingot growth optimization to minimize crystal front deflection7Enhancing Toxicity Prediction of Synthetic Chemicals via Novel SMILES Fragmentation and Interpretable Deep 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of Machine-Learning Approaches for Crystal Structure/Property Prediction12Artificial Intelligence, Machine Learning, and Data Science Applications0Unraveling competitive protein interactions: A critical step toward improved production and therapeutics2Recent advances and challenges of eco-friendly Ni-rich cathode slurry systems in lithium-ion batteries5Convergence of Computational Materials Science and AI for Next-Generation Energy Storage Materials6Experimental Nonlinear Model Predictive Control of Crystal Size and Yield in Batch Cooling Crystallization Enabled by Soft Sensor and Symbolic-Based Calibration Model4Artificial intelligence-assisted design of molecularly imprinted polymers for enriching C-reactive protein6Advanced Materials for Enhanced Computing Performance: Beyond Silicon Paradigms in High-performance Computing Systems0Crystal engineering for poorly water-soluble drugs: From design to applications14Infrared Spectrum Distortion Phenomenon During the Crystallization Process of L-Carnitine and a Quantitative Study Based on Machine Learning1Digital design of crystallization processes using statistical machine learning3High-throughput discovery of large barocaloric effects2Advancing analysis of differential scanning calorimetry data – Converging DSC and AI8AI in material characterization0Autonomous Laboratory Planning Agent for Solid-State Form Selection and Polymorph Screening0Multiscale engineering of polymer single crystals: From atomic-level order to multifunctional materials2A tutorial overview of model predictive control for continuous crystallization: Current possibilities and future perspectives3Federated multimodal AI for precision-equitable diabetes care8A Bayesian Gaussian Process Regression soft sensor for industrial sugar crystallization monitoring4Artificial intelligence integration in materials science2Recent advances in the digital transformation of crystallization process development and operation: Synergy between model- and 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Crystallization: Design and PLC Implementation0Crystal Polymorph Stability3Robust ATR-FTIR Calibration for Concentration Monitoring in Mixed-Solvent Crystallization Processes0Hydrogel-based neural engineering for skin wound healing1Advances and Challenges in Machine Learning‐based Image Analysis for Monitoring and Predicting Organic Crystal Formation1Screening Crystallization Solvents for Yield and Purity Upgrade Using High-Throughput Solubility1Development of Symbolic Regression-Based ATR-FTIR Calibration Models0Electrical Conductivity as an Inline Monitor for Aqueous Precipitation and Crystallization: Mechanistic Interpretability and a Model-Implementation Blueprint1

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