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Artificial Intelligence Chemistry

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Journal Papers 23
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Quantitative assessment of the structure of (Na2O)0.1-(V2O5)0.6-(TeO2)0.3 glass: An ab initio and machine learning interatomic potential study of oxide systems with mixed-valence
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deleteShuaib, Firas; Piotrowski, Remi; Delaizir, Gaelle; Geffroy, Pierre-Marie; Wendji, Steve Dave Wansi; Massobrio, Carlo; Boero, Mauro; Ori, Guido; Thomas, Philippe; Masson, Olivier; Bouzid, Assil
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Temperature driven morphological changes of palladium nanoparticles from machine learning force fields
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deleteIkwa, Emmanuel; Souchon, Vincent; Nardin, Thibaud; Rivallan, Mickael; Hugon, Antoine; Loffreda, David
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PepGen-FB: Multi-functional antimicrobial peptide generation via curriculum learning-guided multi-objective feedback optimization
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deleteXiao, Liwei; Li, Jiahao; Chen, Yaping; Qiu, Chen; Wang, Qiyu; Liao, Xuhui; Chen, Junjie
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MEP-CNN: A visual and explainable machine learning framework for explosive molecule classification based on molecular electrostatic potentials
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PREAI
deleteSouza, Rubens C.; Rosa, Nathalia M. P.; Duarte, Julio Cesar; Maximo-Canadas, Matheus; Borges Jr, Itamar
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Prediction of heavy metal adsorption by activated carbon using machine learning
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PREAI
deleteLamsiah, Said; Benhadj, Mouhcine; Alouiz, Imad; Bouhadda, Mohamed; Amarouch, Mohamed Yassine; Mazouzi, Driss; Sennoune, Mohamed
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Quantum-chemistry informed Bayesian optimization for the accelerated discovery of novel pyrazole-based energetic materials
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deleteIbrahim, Muktar Musa; Uzairu, Adamu; Shallangwa, Gideon Adamu; Ibrahim, Muhammad Tukur
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A computational pipeline combining machine learning and molecular simulations identifies repurposed PI3Kα inhibitors from FDA-approved drugs
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deleteBiniyam, Prince Danan; Kayeri, Naomi; Ayihi, Seth Junior; Haider, Syed Arslan; Dzitorwoko, Hope; Adu-Adjei, Kwabena; Osei, Michael; Ohene-Adu, Victoria; Frimpong, Portia; Penajah, Clifford Tignangnen; Amissah, Silas Boakye; Mazhar, Nimra; Amengor, Cedric Dzidzor Kodjo
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Finding low-energy experimental metal-organic frameworks for carbon capture via Bayesian optimization in the manifold subspace of geometric descriptors
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PREAI
deleteMoreno, Clarence Shane; Penaso, Jemuel James; Valencia, Earl; Cortez, Callista Joyce; Ebriega, Bren Daniel; Pasaje, Jessa; Serognas, Renner Danielle; Panaligan, Allison Dale; De Leon, Rizalinda; Pilario, Karl Ezra
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From potential to practice: The prospective and pitfalls of generative AI and deep learning in molecular simulations
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deleteJawarkar, Rahul D.; Deshmukh, Prashant K.; Mandwale, Bhavesh; Ming, Long Chaiou
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Accelerated green material and solvent discovery with chemistry- and physics-guided generative AI
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deleteAl-Sakkari, Eslam G.; Ragab, Ahmed; Benali, Marzouk; Ajao, Olumoye; Boffito, Daria C.; Dagdougui, Hanane
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Deep attention for interpretable detection of organic pollutants in water using colloidal SERS
delete2025-12-01
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deleteKunanbayev, Anvar; Hiramatsu, Hirotsugu; Chen, Wei-Liang; Huang, Yu-Chun; Chang, Yu-Ming; Rini, Stefano
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Computational design and immunoinformatic evaluation of a multi-epitope vaccine candidate against Border Disease Virus
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deleteKhan, Salman; Ahmad, Nisar; Ullah, Sami; Ali, Liaqat; Ahmad, Sajjad; Fazal, Hina
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A method for predicting molecular point group based on graph neural networks
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deleteZeng, Siyuan; Gong, Kuanping; Jiang, Yongquan; Yang, Yan
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