Search Results for author: Jonas Verhoeven

Found 4 papers, 2 papers with code

Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning

no code implementations10 Aug 2023 Paula Torren-Peraire, Alan Kai Hassen, Samuel Genheden, Jonas Verhoeven, Djork-Arne Clevert, Mike Preuss, Igor Tetko

Furthermore, we show that the commonly used single-step retrosynthesis benchmark dataset USPTO-50k is insufficient as this evaluation task does not represent model performance and scalability on larger and more diverse datasets.

Retrosynthesis Single-step retrosynthesis

Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction

no code implementations12 Dec 2022 Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuss, Igor Tetko

Retrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found.

Benchmarking Multi-step retrosynthesis +3

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