AIMC Topic: Crystallization

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MlCOFSyn: A Machine Learning Framework To Facilitate the Synthesis of 2D Covalent Organic Frameworks.

Journal of chemical information and modeling Jun 5, 2025
Two-dimensional covalent organic frameworks (2D COFs) have been historically synthesized empirically, often resulting in uncontrolled crystallization and inferior crystal sizes, which limit their performance in various applications. Recently, crystal...
Chemistry Techniques, Synthetic Machine Learning Models, Molecular Metal-Organic Frameworks Crystallization
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Analysis of drug crystallization by evaluation of pharmaceutical solubility in various solvents by optimization of artificial intelligence models.

Scientific reports Jun 4, 2025
For analysis of crystallization, the solubility of drug in solvents should be correlated to input parameters. In this investigation, the solubility of salicylic acid as drug model in a variety of solvents is predicted through the utilization of multi...
Solubility Solvents Bayes Theorem Pharmaceutical Preparations Crystallization Salicylic Acid Artificial Intelligence Machine Learning
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GCPNet: An interpretable Generic Crystal Pattern graph neural Network for predicting material properties.

Neural networks : the official journal of the International Neural Network Society Apr 12, 2025
To predict material properties from crystal structures, we introduce a simple yet flexible Generic Crystal Pattern graph neural Network (GCPNet), which is based on crystal pattern graphs and employs the Graph Convolutional Attention Operator (GCAO) a...
Algorithms Calcium Compounds Graph Neural Networks Oxides Neural Networks, Computer Titanium Crystallization
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Combining High-Throughput Screening and Machine Learning to Predict the Formation of Both Binary and Ternary Amorphous Solid Dispersion Formulations for Early Drug Discovery and Development.

Pharmaceutical research Apr 3, 2025
OBJECTIVE: Amorphous solid dispersion (ASD) is widely utilized to enhance the solubility and bioavailability of water-insoluble drugs. However, conventional experimental approaches for ASD development are often resource-intensive and time-consuming. ...
Chemistry, Pharmaceutical Powder Diffraction Crystallization X-Ray Diffraction High-Throughput Screening Assays Drug Compounding Drug Discovery Drug Development Support Vector Machine Solubility Machine Learning Algorithms
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Automation of protein crystallization scaleup via Opentrons-2 liquid handling.

SLAS technology Mar 16, 2025
In this study we present an approach for optimizing protein crystallization trials at the multi-microliter scale utilizing the Opentrons-2 liquid handling robot. Our research demonstrates the robot's capability to automate 24-well sitting drop protei...
Automation, Laboratory Proteins Campylobacter jejuni Muramidase Robotics Crystallization
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Machine learning insights into calcium phosphate nucleation and aggregation.

Acta biomaterialia Feb 18, 2025
In this study, we utilized machine learning interatomic potentials (MLIPs) to investigate the nucleation mechanisms of calcium phosphate, a critical component of bone and teeth. Our analysis encompassed the process from pre-nucleation stage to the gr...
Machine Learning Calcium Phosphates Crystallization
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Machine learning analysis of rivaroxaban solubility in mixed solvents for application in pharmaceutical crystallization.

Scientific reports Jan 17, 2025
This study investigates the use of machine learning models to predict solubility of rivaroxaban in binary solvents based on temperature (T), mass fraction (w), and solvent type. Using a dataset with over 250 data points and including solvents encoded...
Solvents Rivaroxaban Crystallization Temperature Solubility Machine Learning Algorithms
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Structure to Property: Chemical Element Embeddings for Predicting Electronic Properties of Crystals.

Journal of chemical information and modeling Jul 15, 2024
We present a new general-purpose machine learning model that is able to predict a variety of crystal properties, including Fermi level energy and band gap, as well as spectral ones such as electronic densities of states. The model is based on atomic ...
Electrons Crystallization Machine Learning Models, Molecular
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Cocrystal Prediction of Nifedipine Based on the Graph Neural Network and Molecular Electrostatic Potential Surface.

AAPS PharmSciTech Jun 11, 2024
Nifedipine (NIF) is a dihydropyridine calcium channel blocker primarily used to treat conditions such as hypertension and angina. However, its low solubility and low bioavailability limit its effectiveness in clinical practice. Here, we developed a c...
Static Electricity Neural Networks, Computer Calcium Channel Blockers Solubility Nifedipine Crystallization
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Deep learning applications in protein crystallography.

Acta crystallographica. Section A, Foundations and advances Jan 1, 2024
Deep learning techniques can recognize complex patterns in noisy, multidimensional data. In recent years, researchers have started to explore the potential of deep learning in the field of structural biology, including protein crystallography. This f...
Compulsive Behavior Crystallography Algorithms Deep Learning Crystallization
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