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6 results in Authors: Rocío Mercado

Theoretical and Computational Chemistry

Working Paper

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen

Version 3 posted 05 February 2021

1,841

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Theoretical and Computational Chemistry

Working Paper

De novo drug design using reinforcement learning with graph-based deep generative models

Sara Romeo Atance, Juan Viguera Diez, Ola Engkvist, Simon Olsson, Rocío Mercado

Version 1 posted 26 July 2021

2,697

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Theoretical and Computational Chemistry

Working Paper

Graph Networks for Molecular Design

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Version 1 posted 24 August 2020

2,445

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Theoretical and Computational Chemistry

Working Paper

Practical Notes on Building Molecular Graph Generative Models

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Version 1 posted 31 August 2020

728

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Theoretical and Computational 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

663

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Theoretical and Computational Chemistry

Working Paper

Exploring graph traversal algorithms in graph-based molecular generation

Rocío Mercado, Esben Bjerrum, Ola Engkvist

Version 2 posted 20 September 2021

1,109

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6 results in Rocío Mercado in Authors: Rocío Mercado

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

De novo drug design using reinforcement learning with graph-based deep generative models

Graph Networks for Molecular Design

Practical Notes on Building Molecular Graph Generative Models

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

Exploring graph traversal algorithms in graph-based molecular generation

6 results in Authors: Rocío Mercado