Multiple steady states for isothermal catalytic gas—solid reactions with a positive reaction order

“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

“…To the best of our knowledge, no previous work has attempted to predict reactions on the complete US patent dataset of Lowe. 33 Table 5 shows a comparison with the Weisfeiler–Lehman difference networks (WLDN) from Jin et al 20 on their USPTO test set. To make a fair comparison, we count all the multiple product reactions in the test set as false predictions for our model because we trained only on the single product reactions.…”

“…23 Lowe's dataset has recently been updated and contains data extracted from US patents grants and applications dating from 1976 to September 2016. 33 What makes the dataset particularly interesting is that the quality and noise may be similar to the data a chemical company might own. The portion of granted patents is made of 1 808 938 reactions, which are described using SMILES.…”

“…To compare our model and results with the current state of the art, we used the USPTO set recently published by Jin et al 20 It was extracted from Lowe's grants dataset 33 and contains 479 035 atom-mapped reactions without stereochemical information. We restricted ourselves to single product reactions, corresponding to 97% of the reactions in Jin's USPTO set.…”

PaRoutes: towards a framework for benchmarking retrosynthesis route predictions

“…In fact, once a novel method is developed it is customary to benchmark it against other methods using a common set of known reactions. The US patent office (USPTO) extracts provided by Lowe 16 is the de-facto standard for comparing single-step retrosynthesis method, as it is one of few open-source datasets of chemical reactions. However, there are more than one curated subset of the dataset used, 17,18 which is a complication.…”