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Substructure-based neural machine translation for retrosynthetic prediction.

ABSTRACT: With the rapid improvement of machine translation approaches, neural machine translation has started to play an important role in retrosynthesis planning, which finds reasonable synthetic pathways for a target molecule. Previous studies showed that utilizing the sequence-to-sequence frameworks of neural machine translation is a promising approach to tackle the retrosynthetic planning problem. In this work, we recast the retrosynthetic planning problem as a language translation problem using a template-free sequence-to-sequence model. The model is trained in an end-to-end and a fully data-driven fashion. Unlike previous models translating the SMILES strings of reactants and products, we introduced a new way of representing a chemical reaction based on molecular fragments. It is demonstrated that the new approach yields better prediction results than current state-of-the-art computational methods. The new approach resolves the major drawbacks of existing retrosynthetic methods such as generating invalid SMILES strings. Specifically, our approach predicts highly similar reactant molecules with an accuracy of 57.7%. In addition, our method yields more robust predictions than existing methods.

SUBMITTER: Ucak UV

PROVIDER: S-EPMC7802345 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Substructure-based neural machine translation for retrosynthetic prediction.

Ucak Umit V UV Kang Taek T Ko Junsu J Lee Juyong J

Journal of cheminformatics 20210111 1

With the rapid improvement of machine translation approaches, neural machine translation has started to play an important role in retrosynthesis planning, which finds reasonable synthetic pathways for a target molecule. Previous studies showed that utilizing the sequence-to-sequence frameworks of neural machine translation is a promising approach to tackle the retrosynthetic planning problem. In this work, we recast the retrosynthetic planning problem as a language translation problem using a te ...[more]

PMID: 33431017

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Project description:ObjectiveTo analyze techniques for machine translation of electronic health records (EHRs) between long distance languages, using Basque and Spanish as a reference. We studied distinct configurations of neural machine translation systems and used different methods to overcome the lack of a bilingual corpus of clinical texts or health records in Basque and Spanish.Materials and methodsWe trained recurrent neural networks on an out-of-domain corpus with different hyperparameter values. Subsequently, we used the optimal configuration to evaluate machine translation of EHR templates between Basque and Spanish, using manual translations of the Basque templates into Spanish as a standard. We successively added to the training corpus clinical resources, including a Spanish-Basque dictionary derived from resources built for the machine translation of the Spanish edition of SNOMED CT into Basque, artificial sentences in Spanish and Basque derived from frequently occurring relationships in SNOMED CT, and Spanish monolingual EHRs. Apart from calculating bilingual evaluation understudy (BLEU) values, we tested the performance in the clinical domain by human evaluation.ResultsWe achieved slight improvements from our reference system by tuning some hyperparameters using an out-of-domain bilingual corpus, obtaining 10.67 BLEU points for Basque-to-Spanish clinical domain translation. The inclusion of clinical terminology in Spanish and Basque and the application of the back-translation technique on monolingual EHRs significantly improved the performance, obtaining 21.59 BLEU points. This was confirmed by the human evaluation performed by 2 clinicians, ranking our machine translations close to the human translations.DiscussionWe showed that, even after optimizing the hyperparameters out-of-domain, the inclusion of available resources from the clinical domain and applied methods were beneficial for the described objective, managing to obtain adequate translations of EHR templates.ConclusionWe have developed a system which is able to properly translate health record templates from Basque to Spanish without making use of any bilingual corpus of clinical texts or health records.

Project description:BackgroundAdministrative costs for billing and insurance-related activities in the United States are substantial. One critical cause of the high overhead of administrative costs is medical billing errors. With advanced deep learning techniques, developing advanced models to predict hospital and professional billing codes has become feasible. These models can be used for administrative cost reduction and billing process improvements.ObjectiveIn this study, we aim to develop an automated anesthesiology current procedural terminology (CPT) prediction system that translates manually entered surgical procedure text into standard forms using neural machine translation (NMT) techniques. The standard forms are calculated using similarity scores to predict the most appropriate CPT codes. Although this system aims to enhance medical billing coding accuracy to reduce administrative costs, we compare its performance with that of previously developed machine learning algorithms.MethodsWe collected and analyzed all operative procedures performed at Michigan Medicine between January 2017 and June 2019 (2.5 years). The first 2 years of data were used to train and validate the existing models and compare the results from the NMT-based model. Data from 2019 (6-month follow-up period) were then used to measure the accuracy of the CPT code prediction. Three experimental settings were designed with different data types to evaluate the models. Experiment 1 used the surgical procedure text entered manually in the electronic health record. Experiment 2 used preprocessing of the procedure text. Experiment 3 used preprocessing of the combined procedure text and preoperative diagnoses. The NMT-based model was compared with the support vector machine (SVM) and long short-term memory (LSTM) models.ResultsThe NMT model yielded the highest top-1 accuracy in experiments 1 and 2 at 81.64% and 81.71% compared with the SVM model (81.19% and 81.27%, respectively) and the LSTM model (80.96% and 81.07%, respectively). The SVM model yielded the highest top-1 accuracy of 84.30% in experiment 3, followed by the LSTM model (83.70%) and the NMT model (82.80%). In experiment 3, the addition of preoperative diagnoses showed 3.7%, 3.2%, and 1.3% increases in the SVM, LSTM, and NMT models in top-1 accuracy over those in experiment 2, respectively. For top-3 accuracy, the SVM, LSTM, and NMT models achieved 95.64%, 95.72%, and 95.60% for experiment 1, 95.75%, 95.67%, and 95.69% for experiment 2, and 95.88%, 95.93%, and 95.06% for experiment 3, respectively.ConclusionsThis study demonstrates the feasibility of creating an automated anesthesiology CPT classification system based on NMT techniques using surgical procedure text and preoperative diagnosis. Our results show that the performance of the NMT-based CPT prediction system is equivalent to that of the SVM and LSTM prediction models. Importantly, we found that including preoperative diagnoses improved the accuracy of using the procedure text alone.

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Substructure-based neural machine translation for retrosynthetic prediction.

Publications

Substructure-based neural machine translation for retrosynthetic prediction.

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