Predicting pharmaceutical crystal morphology using artificial intelligence

Matthew R. Wilkinson, Uriel Martinez-Hernandez, Laura K. Huggon, Chick C. Wilson and Bernardo Castro Dominguez

CrystEngComm, 2022, 24, 7545
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Influence of additives on the polymorphic manipulation of organic fluorescent crystals and its mechanism

Xiunan Zhang, Jingkang Wang, Fei Yu, Xiaowei Cheng, Yunhui Hao, Yue Liu, Xin Huang, Ting Wang and Hongxun Hao

CrystEngComm, 2022, 24, 854
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One class classification as a practical approach for accelerating π–π co-crystal discovery

Aikaterini Vriza, Angelos B. Canaj, Rebecca Vismara, Laurence J. Kershaw Cook, Troy D. Manning, Michael W. Gaultois, Peter A. Wood, Vitaliy Kurlin, Neil Berry, Matthew S. Dyer and Matthew J. Rosseinsky

Chem. Sci., 2021, 12, 1702
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Is it usual to be unusual? An investigation into molecular conformations in organic crystals

Sarah E. Wright, Mathew J. Bryant and Aurora J. Cruz-Cabeza

CrystEngComm, 2020, 22, 7217
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Prediction of Mefenamic Acid Crystal Shape by Random Forest Classification

Siya Nakapraves, Monika Warzecha, Chantal L. Mustoe, Vijay Srirambhatla and Alastair J. Florence

Pharm Res, 2022, 39, 3099
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Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

Palanichamy Gayathri, Saurabh Ghosh and Ayana Ghosh

Chem. Mater., 2024, 36, 682
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Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties

Chang Wang, Ian Rosbottom, Thomas D. Turner, Sydney Laing, Andrew G. P. Maloney, Ahmad Y. Sheikh, Robert Docherty, Qiuxiang Yin and Kevin J. Roberts

Pharm Res, 2021, 38, 971
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Active deep kernel learning of molecular properties from structural embeddings

Ayana Ghosh, Maxim Ziatdinov and Sergei V. Kalinin

APL Machine Learning, 2025, 3
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Predicting Crystalline Material Properties with AI: Bridging Molecular to Particle Scales

Weiye Chen, Muyang Li, Tuo Yao, Jian Liu, Shengzhe Jia, Zhenguo Gao and Junbo Gong

Ind. Eng. Chem. Res., 2024, 63, 18241
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Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline

Ayana Ghosh, Maxim Ziatdinov, Ondrej Dyck, Bobby G. Sumpter and Sergei V. Kalinin

npj Comput Mater, 2022, 8
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Progress on polymorph control in small organic molecules: Pharmaceutics as an example

Yumin Liu and Dongpeng Yan

Chin. Sci. Bull., 2022, 67, 2352
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Designing workflows for materials characterization

Sergei V. Kalinin, Maxim Ziatdinov, Mahshid Ahmadi, Ayana Ghosh, Kevin Roccapriore, Yongtao Liu and Rama K. Vasudevan

Applied Physics Reviews, 2024, 11
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Artificial Intelligence and Wastewater Treatment: A Global Scientific Perspective through Text Mining

Abdelhafid El Alaoui El Fels, Laila Mandi, Aya Kammoun, Naaila Ouazzani, Olivier Monga and Moulay Lhassan Hbid

Water, 2023, 15, 3487
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Towards physics-informed explainable machine learning and causal models for materials research

Ayana Ghosh

Computational Materials Science, 2024, 233, 112740
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Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design

Ioanna Pallikara, Jonathan M. Skelton, Lauren E. Hatcher and Anuradha R. Pallipurath

Crystal Growth & Design, 2024, 24, 6911
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Discovery of structure–property relations for molecules via hypothesis-driven active learning over the chemical space

Ayana Ghosh, Sergei V. Kalinin and Maxim A. Ziatdinov

APL Machine Learning, 2023, 1
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Images of chemical structures as molecular representations for deep learning

Matthew R. Wilkinson, Uriel Martinez-Hernandez, Chick C. Wilson and Bernardo Castro-Dominguez

Journal of Materials Research, 2022, 37, 2293
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Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients in industrial crystallization

Yiming Ma, Zhenguo Gao, Peng Shi, Mingyang Chen, Songgu Wu, Chao Yang, Jingkang Wang, Jingcai Cheng and Junbo Gong

Front. Chem. Sci. Eng., 2022, 16, 523
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Applications of Machine Learning in Solid Oral Dosage Form Development

Hao Lou, Bo Lian and Michael J. Hageman

Journal of Pharmaceutical Sciences, 2021, 110, 3150
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Artificial neural networks in tandem with molecular descriptors as predictive tools for continuous liposome manufacturing

Sameera Sansare, Tibo Duran, Hossein Mohammadiarani, Manish Goyal, Gowtham Yenduri, Antonio Costa, Xiaoming Xu, Thomas O'Connor, Diane Burgess and Bodhisattwa Chaudhuri

International Journal of Pharmaceutics, 2021, 603, 120713
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Applications of Artificial Intelligence and Machine Learning Algorithms to Crystallization

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

Chem. Rev., 2022, 122, 13006
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Recent Advances in Co-processed APIs and Proposals for Enabling Commercialization of These Transformative Technologies

Luke Schenck, Deniz Erdemir, Lindsey Saunders Gorka, Jeremy M. Merritt, Ivan Marziano, Raimundo Ho, Mei Lee, Joseph Bullard, Moussa Boukerche, Steven Ferguson, Alastair J. Florence, Saif A. Khan and Changquan Calvin Sun

Mol. Pharmaceutics, 2020, 17, 2232
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Artificial Intelligence Assisted Pharmaceutical Crystallization

Zuoxuan Zhu, Yuan Zhang, Zhixuan Wang, Weiwei Tang, Jingkang Wang and Junbo Gong

Crystal Growth & Design, 2024, 24, 4245
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Progress of Machine Learning in Molecular Crystal Design and Crystallization Development

Shengzhe Jia, Yiming Ma, Yuechao Cao, Zhenguo Gao, Sohrab Rohani, Junbo Gong and Jingkang Wang

Engineering, 2025, 53, 139
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Mechanochemical co-crystallization: Insights and predictions

Jan Roland Gröls and Bernardo Castro-Dominguez

Computers & Chemical Engineering, 2021, 153, 107416
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Concerning Elusive Crystal Forms: The Case of Paracetamol

Yumin Liu, Benjamin Gabriele, Roger J. Davey and Aurora J. Cruz-Cabeza

J. Am. Chem. Soc., 2020, 142, 6682
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Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

Ayana Ghosh, Gayathri Palanichamy, Dennis P. Trujillo, Monirul Shaikh and Saurabh Ghosh

Chem. Mater., 2022, 34, 7563
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Unveiling the Facilitation and Stabilization mechanisms of Oxygen-Rich coformers on cefmetazole sodium crystals

Yaoguang Feng, Xin Huang, Hui Wang, Di Wu, Na Wang, Ting Wang, Wei Chen, Jingtao Bi and Hongxun Hao

Chemical Engineering Science, 2026, 320, 122653
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Machine learning study of magnetism in uranium-based compounds

Ayana Ghosh, Filip Ronning, Serge M. Nakhmanson and Jian-Xin Zhu

Phys. Rev. Materials, 2020, 4
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Identification of novel organic polar materials: A machine learning study with importance sampling

Ayana Ghosh, Dennis P. Trujillo, Subhashis Hazarika, Elizabeth Schiesser, M. J. Swamynathan, Saurabh Ghosh, Jian-Xin Zhu and Serge Nakhmanson

APL Machine Learning, 2023, 1
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Harnessing machine learning for development of microbiome therapeutics

Laura E. McCoubrey, Moe Elbadawi, Mine Orlu, Simon Gaisford and Abdul W. Basit

Gut Microbes, 2021, 13
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Machine Learning-Driven, Sensor-Integrated Microfluidic Device for Monitoring and Control of Supersaturation for Automated Screening of Crystalline Materials

Paria Coliaie, Aditya Prajapati, Rabia Ali, Akshay Korde, Manish S. Kelkar, Nandkishor K. Nere and Meenesh R. Singh

ACS Sens., 2022, 7, 797
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Applied Artificial Intelligence in Materials Science and Material Design

Emigdio Chávez‐Angel, Martin Børstad Eriksen, Alejandro Castro‐Alvarez, Jose H. Garcia, Marc Botifoll, Oscar Avalos‐Ovando, Jordi Arbiol and Aitor Mugarza

Advanced Intelligent Systems, 2025, 7
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