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ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning.

ABSTRACT: Inputting molecules into chemistry software, such as quantum chemistry packages, currently requires domain expertise, expensive software and/or cumbersome procedures. Leveraging recent breakthroughs in machine learning, we develop ChemPix: an offline, hand-drawn hydrocarbon structure recognition tool designed to remove these barriers. A neural image captioning approach consisting of a convolutional neural network (CNN) encoder and a long short-term memory (LSTM) decoder learned a mapping from photographs of hand-drawn hydrocarbon structures to machine-readable SMILES representations. We generated a large auxiliary training dataset, based on RDKit molecular images, by combining image augmentation, image degradation and background addition. Additionally, a small dataset of ∼600 hand-drawn hydrocarbon chemical structures was crowd-sourced using a phone web application. These datasets were used to train the image-to-SMILES neural network with the goal of maximizing the hand-drawn hydrocarbon recognition accuracy. By forming a committee of the trained neural networks where each network casts one vote for the predicted molecule, we achieved a nearly 10 percentage point improvement of the molecule recognition accuracy and were able to assign a confidence value for the prediction based on the number of agreeing votes. The ensemble model achieved an accuracy of 76% on hand-drawn hydrocarbons, increasing to 86% if the top 3 predictions were considered.

SUBMITTER: Weir H

PROVIDER: S-EPMC8365825 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:PurposeVisual acuity (VA) is a critical component of the eye examination but is often only documented in electronic health records (EHRs) as unstructured free-text notes, making it challenging to use in research. This study aimed to improve on existing rule-based algorithms by developing and evaluating deep learning models to perform named entity recognition of different types of VA measurements and their lateralities from free-text ophthalmology notes: VA for each of the right and left eyes, with and without glasses correction, and with and without pinhole.DesignCross-sectional study.SubjectsA total of 319 756 clinical notes with documented VA measurements from approximately 90 000 patients were included.MethodsThe notes were split into train, validation, and test sets. Bidirectional Encoder Representations from Transformers (BERT) models were fine-tuned to identify VA measurements from the progress notes and included BERT models pretrained on biomedical literature (BioBERT), critical care EHR notes (ClinicalBERT), both (BlueBERT), and a lighter version of BERT with 40% fewer parameters (DistilBERT). A baseline rule-based algorithm was created to recognize the same VA entities to compare against BERT models.Main outcome measuresModel performance was evaluated on a held-out test set using microaveraged precision, recall, and F1 score for all entities.ResultsOn the human-annotated subset, BlueBERT achieved the best microaveraged F1 score (F1 = 0.92), followed by ClinicalBERT (F1 = 0.91), DistilBERT (F1 = 0.90), BioBERT (F1 = 0.84), and the baseline model (F1 = 0.83). Common errors included labeling VA in sections outside of the examination portion of the note, difficulties labeling current VA alongside a series of past VAs, and missing nonnumeric VAs.ConclusionsThis study demonstrates that deep learning models are capable of identifying VA measurements from free-text ophthalmology notes with high precision and recall, achieving significant performance improvements over a rule-based algorithm. The ability to recognize VA from free-text notes would enable a more detailed characterization of ophthalmology patient cohorts and enhance the development of models to predict ophthalmology outcomes.Financial disclosuresProprietary or commercial disclosure may be found in the Footnotes and Disclosures at the end of this article.

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ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning.

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