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11 results in Keywords: generative AI

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

290

Downloads

by ChemRxiv

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

6,136

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7

Citations

by ChemRxiv

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

205

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by ChemRxiv

Computer Science

Keynote presentation - Conversations with robots and AIs - Can foundation models support human wellbeing?

Version 1 posted 04 December 2023

38

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by Cambridge Open Engage

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

254

Downloads

by ChemRxiv

Politics and International Relations

Do Personal Issue Priorities Trump Group Policies? Exploring the Impact of Deeply-Held Issues among Latinos using Personalized Conjoint Experiments

Version 1 posted 13 November 2024

81

Downloads

by APSA Preprints

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

765

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by ChemRxiv

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

Isabella Stewart, Markus Buehler

Version 1 posted 16 April 2024

514

Downloads

by ChemRxiv

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

352

Downloads

by ChemRxiv

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

Hyunsoo Park, Anthony Onwuli, Aron Walsh

Version 1 posted 06 November 2024

881

Downloads

by ChemRxiv