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Monte Carlo Tree Search

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9 results in Keywords: Monte Carlo Tree Search

Chemistry

Working Paper

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

1,114

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Chemistry

Working Paper

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

441

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Chemistry

Working Paper

SynPlanner: an end-to-end tool for synthesis planning

Tagir Akhmetshin, Dmitry Zankov, Philippe Gantzer, Dmitry Babadeev, Anna Pinigina, Timur Madzhidov, Alexandre Varnek

Version 2 posted 06 August 2024

686

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Chemistry

Working Paper

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

824

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Chemistry

Working Paper

Constrained synthesis planning with disconnection-aware transformer and multi-objective search

Annie M. Westerlund, Lakshidaa Saigiridharan, Samuel Genheden

Version 1 posted 24 May 2024

642

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Chemistry

Working Paper

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

991

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Computer Science

Working Paper

Prompt-Based Monte Carlo Tree Search for Mitigating Hallucinations in Large Models

Zhihua Duan, Jialin Wang

Version 1 posted 26 January 2025

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Chemistry

Working Paper

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Helen Lai, Christos Kannas, Alan Kai Hassen, Emma Rydholm, Annie Westerlund, Djork-Arné Clevert, Mike Preuss, Samuel Genheden

Version 2 posted 08 October 2024

459

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Chemistry

Working Paper

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

688

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9 results in Monte Carlo Tree Search in Keywords: Monte Carlo Tree Search

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

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

SynPlanner: an end-to-end tool for synthesis planning

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

Constrained synthesis planning with disconnection-aware transformer and multi-objective search

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

Prompt-Based Monte Carlo Tree Search for Mitigating Hallucinations in Large Models

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

9 results in Keywords: Monte Carlo Tree Search