Artificial intelligence chemistry

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A scientist's guide to AI-driven molecular discovery

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From potential to practice: The prospective and pitfalls of generative AI and deep learning in molecular simulations

Pub Date : 2026-01-23 DOI: 10.1016/j.aichem.2026.100108 Rahul D. Jawarkar , Prashant K. Deshmukh , Bhavesh Mandwale , Long Chaiou Ming

Accelerated green material and solvent discovery with chemistry- and physics-guided generative AI

Pub Date : 2026-01-02 DOI: 10.1016/j.aichem.2025.100106 Eslam G. Al-Sakkari , Ahmed Ragab , Marzouk Benali , Olumoye Ajao , Daria C. Boffito , Hanane Dagdougui

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