Articles by Igor V. Tetko | Synthical

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7

Which modern AI methods provide accurate predictions of toxicological endpoints? Analysis of Tox24 challenge results.

6 days ago by Stephanie Eytcheson and Igor Tetko

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

On-line OCHEM Multi Task Model for Solubility and Lipophilicity Prediction of Platinum Complexes

31 December 2024 by Nesma Mousa and others at

Freie Universität Berlin

Theoretical and Computational Chemistry, Inorganic Chemistry

Be aware of overfitting by hyperparameter optimization!

24 November 2024 by Igor Tetko and others

Machine Learning, Artificial Intelligence

Publishing Neural Networks in Drug Discovery Might Compromise Training Data Privacy

22 October 2024 by Fabian Krüger and others

Cryptography and Security, Machine Learning

Investigations into the efficiency of computer-aided synthesis planning

14 October 2024 by Peter B.r. Hartog and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

3 January 2024 by Peter B. R. Hartog and others

Theoretical and Computational Chemistry, Machine Learning

Beyond Chemical 1D knowledge using Transformers

7 October 2020 by Ruud Van Deursen and others

Quantitative Methods, Machine Learning

State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis

22 September 2020 by Igor Tetko and others

Machine Learning

Transformer-CNN: Fast and Reliable tool for QSAR

25 February 2020 by Pavel Karpov and others

Quantitative Methods, Computation and Language

Multitask Learning On Graph Neural Networks Applied To Molecular Property Predictions

30 October 2019 by Fabio Capela and others

Machine Learning

GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks

10 September 2019 by Ruud Van Deursen and others

Machine Learning

Synergy Effect between Convolutional Neural Networks and the Multiplicity of SMILES for Improvement of Molecular Prediction

11 December 2018 by Talia Kimber and others

Machine Learning

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Machine Learning Quantitative Methods Theoretical and Computational Chemistry Artificial Intelligence Computation and Language