Publications

• 2024

  Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns

  A Case Study of Rh-Catalyzed Acrylate Hydrogenation
  Margareth S. Baidun / Adarsh V. Kalikadien / Laurent Lefort / Evgeny A. Pidko

• 2024

  Paving the road towards automated homogeneous catalyst design

  Adarsh V. Kalikadien / Adrian Mirza / Aydin Najl Hossaini / Avadakkam Sreenithya / Evgeny A. Pidko

• 2024

  Probing machine learning models based on high throughput experimentation data for the discovery of asymmetric hydrogenation catalysts

  Adarsh V. Kalikadien / Cecile Valsecchi / Robbert van Putten / Tor Maes / Mikko Muuronen / Natalia Dyubankova / Laurent Lefort / Evgeny A. Pidko

• 2022

  ChemSpaX

  Exploration of chemical space by automated functionalization of molecular scaffold
  A.V. Kalikadien / E.A. Pidko / V. Sinha

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