The visual representation of a pre-trained model prioritizes the classifiability on downstream tasks, while the widespread applications for pre-trained visual models have posed new requirements for representation interpretability. However, it remains unclear whether the pre-trained representations can achieve high interpretability and classifiability simultaneously. To answer this question, we quantify the representation interpretability by leveraging its correlation with the ratio of interpretable semantics within the representations. Given the pre-trained representations, only the interpretable semantics can be captured by interpretations, whereas the uninterpretable part leads to information loss. Based on this fact, we propose the Inherent Interpretability Score (IIS) that evaluates the information loss, measures the ratio of interpretable semantics, and quantifies the representation interpretability. In the evaluation of the representation interpretability with different classifiability, we surprisingly discover that the interpretability and classifiability are positively correlated, i.e., representations with higher classifiability provide more interpretable semantics that can be captured in the interpretations. This observation further supports two benefits to the pre-trained representations. First, the classifiability of representations can be further improved by fine-tuning with interpretability maximization. Second, with the classifiability improvement for the representations, we obtain predictions based on their interpretations with less accuracy degradation. The discovered positive correlation and corresponding applications show that practitioners can unify the improvements in interpretability and classifiability for pre-trained vision models. Codes are available at https://github.com/ssfgunner/IIS.

Proactive analysis of patient pathways helps healthcare providers anticipate treatment-related risks, identify outcomes, and allocate resources. Machine learning (ML) can leverage a patient's complete health history to make informed decisions about future events. However, previous work has mostly relied on so-called black-box models, which are unintelligible to humans, making it difficult for clinicians to apply such models. Our work introduces PatWay-Net, an ML framework designed for interpretable predictions of admission to the intensive care unit (ICU) for patients with symptoms of sepsis. We propose a novel type of recurrent neural network and combine it with multi-layer perceptrons to process the patient pathways and produce predictive yet interpretable results. We demonstrate its utility through a comprehensive dashboard that visualizes patient health trajectories, predictive outcomes, and associated risks. Our evaluation includes both predictive performance - where PatWay-Net outperforms standard models such as decision trees, random forests, and gradient-boosted decision trees - and clinical utility, validated through structured interviews with clinicians. By providing improved predictive accuracy along with interpretable and actionable insights, PatWay-Net serves as a valuable tool for healthcare decision support in the critical case of patients with symptoms of sepsis.

We introduce an end-to-end computational framework that allows for hyperparameter optimization using the DeepHyper library, accelerated model training, and interpretable AI inference. The framework is based on state-of-the-art AI models including CGCNN, PhysNet, SchNet, MPNN, MPNN-transformer, and TorchMD-NET. We employ these AI models along with the benchmark QM9, hMOF, and MD17 datasets to showcase how the models can predict user-specified material properties within modern computing environments. We demonstrate transferable applications in the modeling of small molecules, inorganic crystals and nanoporous metal organic frameworks with a unified, standalone framework. We have deployed and tested this framework in the ThetaGPU supercomputer at the Argonne Leadership Computing Facility, and in the Delta supercomputer at the National Center for Supercomputing Applications to provide researchers with modern tools to conduct accelerated AI-driven discovery in leadership-class computing environments. We release these digital assets as open source scientific software in GitLab, and ready-to-use Jupyter notebooks in Google Colab.

In safety-critical applications, practitioners are reluctant to trust neural networks when no interpretable explanations are available. Many attempts to provide such explanations revolve around pixel-based attributions or use previously known concepts. In this paper we aim to provide explanations by provably identifying \emph{high-level, previously unknown ground-truth concepts}. To this end, we propose a probabilistic modeling framework to derive (C)oncept (L)earning and (P)rediction (CLAP) -- a VAE-based classifier that uses visually interpretable concepts as predictors for a simple classifier. Assuming a generative model for the ground-truth concepts, we prove that CLAP is able to identify them while attaining optimal classification accuracy. Our experiments on synthetic datasets verify that CLAP identifies distinct ground-truth concepts on synthetic datasets and yields promising results on the medical Chest X-Ray dataset.

Machine-learned models are often described as "black boxes". In many real-world applications however, models may have to sacrifice predictive power in favour of human-interpretability. When this is the case, feature engineering becomes a crucial task, which requires significant and time-consuming human effort. Whilst some features are inherently static, representing properties that cannot be influenced (e.g., the age of an individual), others capture characteristics that could be adjusted (e.g., the daily amount of carbohydrates taken). Nonetheless, once a model is learned from the data, each prediction it makes on new instances is irreversible - assuming every instance to be a static point located in the chosen feature space. There are many circumstances however where it is important to understand (i) why a model outputs a certain prediction on a given instance, (ii) which adjustable features of that instance should be modified, and finally (iii) how to alter such a prediction when the mutated instance is input back to the model. In this paper, we present a technique that exploits the internals of a tree-based ensemble classifier to offer recommendations for transforming true negative instances into positively predicted ones. We demonstrate the validity of our approach using an online advertising application. First, we design a Random Forest classifier that effectively separates between two types of ads: low (negative) and high (positive) quality ads (instances). Then, we introduce an algorithm that provides recommendations that aim to transform a low quality ad (negative instance) into a high quality one (positive instance). Finally, we evaluate our approach on a subset of the active inventory of a large ad network, Yahoo Gemini.

During the last decades more and more textual data have become available, creating a growing need to statistically analyze large amounts of textual data. The hugely popular Latent Dirichlet Allocation (LDA) model introduced by Blei et al. (2003) is a generative probability model where each document is summarized by a set of latent semantic themes, often called topics; formally, a topic is a probability distribution over the vocabulary. An estimated LDA model is therefore a compressed latent representation of the documents. LDA is a mixed membership model where each document is a mixture of topics, where each word (token) in a document belongs to a single topic. The basic LDA model is unsupervised, i.e. the topics are learned solely from the words in the documents without access to document labels. In many situations there are also other information we would like to incorporate in modeling a corpus of documents. A common example is when we have labeled documents, such as ratings of movies together with a movie description, illness category in medical journals or the location of the identified bug together with bug reports. In these situation, one can use a so called supervised topic model to find the semantic structure in the documents that are related to the class of interest. One of the first approaches to supervised topic models was proposed by Mcauliffe and Blei (2008).