Search

Categories

Biological and Medicinal Chemistry

(2)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(5)

Published Date

Over 3 years

(2)

Last 3 years

(3)

Last 12 months

(2)

Keywords

Monte Carlo Tree Search

Authors

5 results in Keywords: Monte Carlo Tree Search

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

Downloads

3

Citations

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

Downloads

1

Citations

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

276

Downloads

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

678

Downloads

1

Citations

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

485

Downloads

1

Citations