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Michael C. Hughes

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Machine Learning Artificial Intelligence Cell Behavior Computation eess.SP Methodology

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preprint2026arXiv

A Multi-Dataset Benchmark of Multiple Instance Learning for 3D Neuroimage Classification

Despite being resource-intensive to train, 3D convolutional neural networks (CNNs) have been the standard approach to classify CT and MRI scans. Recent work suggests that deep multiple instance learning (MIL) may be a more efficient alternative for 3D brain scans, especially when the pre-trained image encoder used to embed each 2D slice is frozen and only the pooling operation and classifier are trained. In this paper, we provide a systematic comparison of simple MIL, attention-based MIL, 3D CNNs, and 3D ViTs across three CT and four MRI datasets, including two large datasets of at least 10,000 scans. Our goal is to help resource-constrained practitioners understand which neural networks work well for 3D neuroimages and why. We further compare design choices for attention-based MIL, including different encoders, pooling operations, and architectural orderings. We find that simple mean pooling MIL, without any learnable attention, matches or outperforms recent MIL or 3D CNN alternatives on 4 of 6 moderate-sized tasks. This baseline remains competitive on two large datasets while being 25x faster to train. To explain mean pooling's success, we examine per-slice attention quality and a semi-synthetic dataset where we can derive the best possible classifier via a Bayes estimator. This analysis reveals the limits of existing MIL approaches and suggests routes for future improvements.

preprint2026arXiv

Belief or Circuitry? Causal Evidence for In-Context Graph Learning

How do LLMs learn in-context? Is it by pattern-matching recent tokens, or by inferring latent structure? We probe this question using a toy graph random-walk across two competing graph structures. This task's answer is, in principle, decidable: either the model tracks global topology, or it copies local transitions. We present two lines of evidence that neither account alone is sufficient. First, reconstructing the internal representation structure via PCA reveals that at intermediate mixture ratios, both graph topologies are encoded in orthogonal principal subspaces simultaneously. This pattern is difficult to reconcile with purely local transition copying. Second, residual-stream activation patching and graph-difference steering causally intervene on this graph-family signal: late-layer patching almost fully transfers the clean graph preference, while linear steering moves predictions in the intended direction and fails under norm-matched and label-shuffled controls. Taken together, our findings are most consistent with a dual-mechanism account in which genuine structure inference and induction circuits operate in parallel.

preprint2026arXiv

Occam's Razor is Only as Sharp as Your ELBO

The marginal likelihood, also known as the evidence, is regarded as a mathematical embodiment of Occam's razor, enabling model selection that avoids overfitting. The evidence lower bound (ELBO) objective from variational inference has also been used for similar purposes. Prior work has shown that restricting the approximate posterior family via a mean-field approximation can lead the ELBO to underfit. In this paper, we show how ELBO-based hyperparameter learning in a simple over-parameterized regression model can also produce overfitting, depending on the assumed rank of the covariance matrix in a Gaussian approximate posterior. Surprisingly, among only the underfit and overfit options, Bayesian model selection via the evidence itself sometimes prefers the overfit version, while the ELBO does not. Bayesian practitioners hoping to scale to large models should be cautious about how reduced-rank assumptions needed for tractability may impact the potential for model selection.

preprint2022arXiv

Easy Variational Inference for Categorical Models via an Independent Binary Approximation

We pursue tractable Bayesian analysis of generalized linear models (GLMs) for categorical data. Thus far, GLMs are difficult to scale to more than a few dozen categories due to non-conjugacy or strong posterior dependencies when using conjugate auxiliary variable methods. We define a new class of GLMs for categorical data called categorical-from-binary (CB) models. Each CB model has a likelihood that is bounded by the product of binary likelihoods, suggesting a natural posterior approximation. This approximation makes inference straightforward and fast; using well-known auxiliary variables for probit or logistic regression, the product of binary models admits conjugate closed-form variational inference that is embarrassingly parallel across categories and invariant to category ordering. Moreover, an independent binary model simultaneously approximates multiple CB models. Bayesian model averaging over these can improve the quality of the approximation for any given dataset. We show that our approach scales to thousands of categories, outperforming posterior estimation competitors like Automatic Differentiation Variational Inference (ADVI) and No U-Turn Sampling (NUTS) in the time required to achieve fixed prediction quality.

preprint2021arXiv

Enzyme promiscuity prediction using hierarchy-informed multi-label classification

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. We frame this enzyme promiscuity prediction problem as a multi-label classification task. We maximally utilize inhibitor and unlabelled 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. We provide Python code for EPP-HMCNF and other models in a repository termed EPP (Enzyme Promiscuity Prediction) at https://github.com/hassounlab/EPP.

preprint2020arXiv

MIMIC-Extract: A Data Extraction, Preprocessing, and Representation Pipeline for MIMIC-III

Robust machine learning relies on access to data that can be used with standardized frameworks in important tasks and the ability to develop models whose performance can be reasonably reproduced. In machine learning for healthcare, the community faces reproducibility challenges due to a lack of publicly accessible data and a lack of standardized data processing frameworks. We present MIMIC-Extract, an open-source pipeline for transforming raw electronic health record (EHR) data for critical care patients contained in the publicly-available MIMIC-III database into dataframes that are directly usable in common machine learning pipelines. MIMIC-Extract addresses three primary challenges in making complex health records data accessible to the broader machine learning community. First, it provides standardized data processing functions, including unit conversion, outlier detection, and aggregating semantically equivalent features, thus accounting for duplication and reducing missingness. Second, it preserves the time series nature of clinical data and can be easily integrated into clinically actionable prediction tasks in machine learning for health. Finally, it is highly extensible so that other researchers with related questions can easily use the same pipeline. We demonstrate the utility of this pipeline by showcasing several benchmark tasks and baseline results.

preprint2020arXiv

Optimal Transport Based Change Point Detection and Time Series Segment Clustering

Two common problems in time series analysis are the decomposition of the data stream into disjoint segments that are each in some sense "homogeneous" - a problem known as Change Point Detection (CPD) - and the grouping of similar nonadjacent segments, a problem that we call Time Series Segment Clustering (TSSC). Building upon recent theoretical advances characterizing the limiting distribution-free behavior of the Wasserstein two-sample test (Ramdas et al. 2015), we propose a novel algorithm for unsupervised, distribution-free CPD which is amenable to both offline and online settings. We also introduce a method to mitigate false positives in CPD and address TSSC by using the Wasserstein distance between the detected segments to build an affinity matrix to which we apply spectral clustering. Results on both synthetic and real data sets show the benefits of the approach.

preprint2020arXiv

POPCORN: Partially Observed Prediction COnstrained ReiNforcement Learning

Many medical decision-making tasks can be framed as partially observed Markov decision processes (POMDPs). However, prevailing two-stage approaches that first learn a POMDP and then solve it often fail because the model that best fits the data may not be well suited for planning. We introduce a new optimization objective that (a) produces both high-performing policies and high-quality generative models, even when some observations are irrelevant for planning, and (b) does so in batch off-policy settings that are typical in healthcare, when only retrospective data is available. We demonstrate our approach on synthetic examples and a challenging medical decision-making problem.

preprint2016arXiv

Supervised topic models for clinical interpretability

Supervised topic models can help clinical researchers find interpretable cooccurence patterns in count data that are relevant for diagnostics. However, standard formulations of supervised Latent Dirichlet Allocation have two problems. First, when documents have many more words than labels, the influence of the labels will be negligible. Second, due to conditional independence assumptions in the graphical model the impact of supervised labels on the learned topic-word probabilities is often minimal, leading to poor predictions on heldout data. We investigate penalized optimization methods for training sLDA that produce interpretable topic-word parameters and useful heldout predictions, using recognition networks to speed-up inference. We report preliminary results on synthetic data and on predicting successful anti-depressant medication given a patient's diagnostic history.

preprint2014arXiv

Joint modeling of multiple time series via the beta process with application to motion capture segmentation

We propose a Bayesian nonparametric approach to the problem of jointly modeling multiple related time series. Our model discovers a latent set of dynamical behaviors shared among the sequences, and segments each time series into regions defined by a subset of these behaviors. Using a beta process prior, the size of the behavior set and the sharing pattern are both inferred from data. We develop Markov chain Monte Carlo (MCMC) methods based on the Indian buffet process representation of the predictive distribution of the beta process. Our MCMC inference algorithm efficiently adds and removes behaviors via novel split-merge moves as well as data-driven birth and death proposals, avoiding the need to consider a truncated model. We demonstrate promising results on unsupervised segmentation of human motion capture data.

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