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  1. To inform public health interventions, researchers have developed models to forecast opioid-related overdose mortality. These efforts often have limited overlap in the models and datasets employed, presenting challenges to assessing progress in this field. Furthermore, common error-based performance metrics, such as root mean squared error (RMSE), cannot directly assess a key modeling purpose: the identification of priority areas for interventions. We recommend a new intervention-aware performance metric, Percentage of Best Possible Reach (%BPR). We compare metrics for many published models across two distinct geographic settings, Cook County, Illinois and Massachusetts, assuming the budget to intervene in 100 census tracts out of 1000s in each setting. The top-performing models based on RMSE recommend areas that do not always reach the most possible overdose events. In Massachusetts, the top models preferred by %BPR could have reached 18 additional fatal overdoses per year in 2020-2021 compared to models favored by RMSE. In Cook County, the different metrics select similar top-performing models, yet other models with similar RMSE can have significant variation in %BPR. We further find that simple models often perform as well as recently published ones. We release open code and data for others to build upon. 
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    Free, publicly-accessible full text available September 13, 2025
  2. Free, publicly-accessible full text available June 16, 2025
  3. Free, publicly-accessible full text available June 1, 2025
  4. Meila, Marina ; Zhang, Tong (Ed.)
    Recent works apply Graph Neural Networks (GNNs) to graph matching tasks and show promising results. Considering that model outputs are complex matchings, we devise several techniques to improve the learning of GNNs and obtain a new model, Stochastic Iterative Graph MAtching (SIGMA). Our model predicts a distribution of matchings, instead of a single matching, for a graph pair so the model can explore several probable matchings. We further introduce a novel multi-step matching procedure, which learns how to refine a graph pair’s matching results incrementally. The model also includes dummy nodes so that the model does not have to find matchings for nodes without correspondence. We fit this model to data via scalable stochastic optimization. We conduct extensive experiments across synthetic graph datasets as well as biochemistry and computer vision applications. Across all tasks, our results show that SIGMA can produce significantly improved graph matching results compared to state-of-the-art models. Ablation studies verify that each of our components (stochastic training, iterative matching, and dummy nodes) offers noticeable improvement. 
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  5. Martelli, Pier Luigi (Ed.)
    Abstract Motivation As experimental efforts are costly and time consuming, computational characterization of enzyme capabilities is an attractive alternative. We present and evaluate several machine-learning models to predict which of 983 distinct enzymes, as defined via the Enzyme Commission (EC) numbers, are likely to interact with a given query molecule. Our data consists of enzyme-substrate interactions from the BRENDA database. Some interactions are attributed to natural selection and involve the enzyme’s natural substrates. The majority of the interactions however involve non-natural substrates, thus reflecting promiscuous enzymatic activities. Results We frame this ‘enzyme promiscuity prediction’ problem as a multi-label classification task. We maximally utilize inhibitor and unlabeled data to train prediction models that can take advantage of known hierarchical relationships between enzyme classes. We report that a hierarchical multi-label neural network, EPP-HMCNF, is the best model for solving this problem, outperforming k-nearest neighbors similarity-based and other machine-learning models. We show that inhibitor information during training consistently improves predictive power, particularly for EPP-HMCNF. We also show that all promiscuity prediction models perform worse under a realistic data split when compared to a random data split, and when evaluating performance on non-natural substrates compared to natural substrates. Availability and implementation We provide Python code and data for EPP-HMCNF and other models in a repository termed EPP (Enzyme Promiscuity Prediction) at https://github.com/hassounlab/EPP. Supplementary information Supplementary data are available at Bioinformatics online. 
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  6. Comparing the inferences of diverse candidate models is an essential part of model checking and escaping local optima. To enable efficient comparison, we introduce an amortized variational inference framework that can perform fast and reliable posterior estimation across models of the same architecture. Our Any Parameter Encoder (APE) extends the encoder neural network common in amortized inference to take both a data feature vector and a model parameter vector as input. APE thus reduces posterior inference across unseen data and models to a single forward pass. In experiments comparing candidate topic models for synthetic data and product reviews, our Any Parameter Encoder yields comparable posteriors to more expensive methods in far less time, especially when the encoder architecture is designed in model-aware fashion. 
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  7. Comparing the inferences of diverse candidate models is an essential part of model checking and escaping local optima. To enable efficient comparison, we introduce an amortized variational inference framework that can perform fast and reliable posterior estimation across models of the same architecture. Our Any Parameter Encoder (APE) extends the encoder neural network common in amortized inference to take both a data feature vector and a model parameter vector as input. APE thus reduces posterior inference across unseen data and models to a single forward pass. In experiments comparing candidate topic models for synthetic data and product reviews, our Any Parameter Encoder yields comparable posteriors to more expensive methods in far less time, especially when the encoder architecture is designed in model-aware fashion. 
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  8. null (Ed.)