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Alessandra Toniato

5 results in Authors: Alessandra Toniato

Theoretical and Computational Chemistry

Unassisted Noise-Reduction of Chemical Reactions Data Sets

Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino

Version 2 posted 02 February 2021

1,749

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Theoretical and Computational Chemistry

Standardizing chemical compounds with language models

Miruna T. Cretu, Alessandra Toniato, Amol Thakkar, Amin Debabeche, Teodoro Laino, Alain C. Vaucher

Version 2 posted 10 March 2023

1,010

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1

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Theoretical and Computational Chemistry

A Sequence-to-Sequence Transformer Model for Disconnection Aware Retrosynthesis

Andrea Byekwaso, Alain C. Vaucher, Philippe Schwaller, Alessandra Toniato, Teodoro Laino

Version 1 posted 08 December 2021

447

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1

Citations

Theoretical and Computational Chemistry

Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning

Alessandra Toniato, Jan Unsleber, Alain Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher

Version 1 posted 01 November 2022

551

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1

Citations

Organic Chemistry

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

Amol Thakkar, Alain Vaucher, Andrea Byekwaso, Philippe Schwaller, Alessandra Toniato, Teodoro Laino

Version 1 posted 20 September 2022

823

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3

Citations