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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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5 results in Keywords: Monte Carlo tree search

Biological and Medicinal Chemistry

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Biao Ma, Kei Terayama, Shigeyuki Matsumoto, Yuta Isaka, Yoko Sasakura, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno

Version 1 posted 06 April 2021

779

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1

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Biological and Medicinal Chemistry

Target-Specific Novel Molecules with their Recipe: Incorporating Synthesizability in the Design Process

Sowmya Ramaswamy Krishnan, Navneet Bung, Rajgopal Srinivasan, Arijit Roy

Version 1 posted 04 October 2023

275

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Theoretical and Computational Chemistry

Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, U. Deva Priyakumar

Version 1 posted 16 December 2021

484

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1

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Theoretical and Computational Chemistry

A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 25 November 2020

983

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3

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Theoretical and Computational Chemistry

Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Rocío Mercado, Samuel Genheden

Version 1 posted 21 September 2023

673

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1

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