350 citations · 714 across the 9 of their papers we have counts for
4 papers · 1 filter
State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis
Igor V. Tetko, Pavel Karpov, Ruud Van Deursen +1
We investigated the effect of different training scenarios on predicting the (retro)synthesis of chemical compounds using a text-like representation of chemical reactions (SMILES)…
Multitask Learning On Graph Neural Networks Applied To Molecular Property Predictions
Fabio Capela, Vincent Nouchi, Ruud Van Deursen +2
Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method…
GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks
Ruud van Deursen, Peter Ertl, Igor V. Tetko +1
Recurrent neural networks have been widely used to generate millions of de novo molecules in a known chemical space. These deep generative models are typically setup with LSTM or G…
Synergy Effect between Convolutional Neural Networks and the Multiplicity of SMILES for Improvement of Molecular Prediction
Talia B. Kimber, Sebastian Engelke, Igor V. Tetko +2
In our study, we demonstrate the synergy effect between convolutional neural networks and the multiplicity of SMILES. The model we propose, the so-called Convolutional Neural Finge…