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Theoretical and Computational Chemistry

Review

Overcoming DMTA Cycle Challenges: A Unified AI-Driven System for Efficient Drug Design

Matthew Medcalf, Varsha Jain, Stefani Gamboa, Brian Atwood, Maoussi Lhuillier-Akakpo, Victoire Cachoux, Quentin Perron

Version 1 posted 18 December 2024

194

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Materials Science

Working Paper

Molecular analysis and design using multimodal generative artificial intelligence via multi-agent modeling

Isabella Stewart, Markus Buehler

Version 1 posted 16 April 2024

506

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Biological and Medicinal Chemistry

Working Paper

NGT: Generative AI with Synthesizability Guarantees Identifies Potent Inhibitors for a G-protein Associated Melanocortin Receptor in a Tera-scale vHTS Screen

Saulo de Oliveira, Aryan Pedawi, Victor Kenyon, Henry van den Bedem

Version 3 posted 29 July 2024

757

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Theoretical and Computational Chemistry

Working Paper

Avoiding Reward Hacking in Multi-Objective Molecular Design: A Data-Driven Generative Strategy with a Reliable Design Framework

Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama

Version 1 posted 20 June 2024

285

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Theoretical and Computational Chemistry

Working Paper

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

Arihanth Srikar Tadanki, H. Surya Prakash Rao, U. Deva Priyakumar

Version 1 posted 01 July 2024

196

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Theoretical and Computational Chemistry

Working Paper

REINVENT4: Modern AI–Driven Generative Molecule Design

Hannes Loeffler, Jiazhen He, Alessandro Tibo, Jon Paul Janet, Alexey Voronov, Lewis Mervin, Ola Engkvist

Version 1 posted 06 November 2023

6,055

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5

Citations

Materials Chemistry

Working Paper

Exploration of crystal chemical space using text-guided generative artificial intelligence

Hyunsoo Park, Anthony Onwuli, Aron Walsh

Version 1 posted 06 November 2024

830

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Theoretical and Computational Chemistry

Working Paper

Adapting Language Models for Retrosynthesis Prediction

Phuong Nguyen-Van, Long Nguyen Thanh, Ha Hoang Manh, Ha Anh Pham Thi, Thanh Le Nguyen, Viet Anh Nguyen

Version 1 posted 09 July 2024

340

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Theoretical and Computational Chemistry

Working Paper

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations

Hannes Loeffler, Shunzhou Wan, Marco Klähn, Agastya Bhati, Peter Coveney

Version 1 posted 26 April 2024

1,288

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9 results in generative AI in Keywords: generative AI

Overcoming DMTA Cycle Challenges: A Unified AI-Driven System for Efficient Drug Design

Molecular analysis and design using multimodal generative artificial intelligence via multi-agent modeling

NGT: Generative AI with Synthesizability Guarantees Identifies Potent Inhibitors for a G-protein Associated Melanocortin Receptor in a Tera-scale vHTS Screen

Avoiding Reward Hacking in Multi-Objective Molecular Design: A Data-Driven Generative Strategy with a Reliable Design Framework

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

REINVENT4: Modern AI–Driven Generative Molecule Design

Exploration of crystal chemical space using text-guided generative artificial intelligence

Adapting Language Models for Retrosynthesis Prediction

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations

9 results in Keywords: generative AI