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We present vivid, an R package for visualizing variable importance and variable interactions in machine learning models. The package provides a range of displays including heatmap and graph-based displays for viewing variable importance and interaction jointly and partial dependence plots in both a matrix layout and an alternative layout emphasizing important variable subsets. With the intention of increasing a machine learning models' interpretability and making the work applicable to a wider readership, we discuss the design choices behind our implementation by focusing on the package structure and providing an in-depth look at the package functions and key features. We also provide a practical illustration of the software in use on a data set.

Feature visualization is used to visualize learned features for black box machine learning models. Our approach explores an altered training process to improve interpretability of the visualizations. We argue that by using background removal techniques as a form of robust training, a network is forced to learn more human recognizable features, namely, by focusing on the main object of interest without any distractions from the background. Four different training methods were used to verify this hypothesis. The first used unmodified pictures. The second used a black background. The third utilized Gaussian noise as the background. The fourth approach employed a mix of background removed images and unmodified images. The feature visualization results show that the background removed images reveal a significant improvement over the baseline model. These new results displayed easily recognizable features from their respective classes, unlike the model trained on unmodified data.

Mitigating the climate crisis requires a rapid transition towards lower-carbon energy. Catalyst materials play a crucial role in the electrochemical reactions involved in numerous industrial processes key to this transition, such as renewable energy storage and electrofuel synthesis. To reduce the energy spent on such activities, we must quickly discover more efficient catalysts to drive electrochemical reactions. Machine learning (ML) holds the potential to efficiently model materials properties from large amounts of data, accelerating electrocatalyst design. The Open Catalyst Project OC20 dataset was constructed to that end. However, ML models trained on OC20 are still neither scalable nor accurate enough for practical applications. In this paper, we propose task-specific innovations applicable to most architectures, enhancing both computational efficiency and accuracy. This includes improvements in (1) the graph creation step, (2) atom representations, (3) the energy prediction head, and (4) the force prediction head. We describe these contributions and evaluate them thoroughly on multiple architectures. Overall, our proposed PhAST improvements increase energy MAE by 4 to 42$\%$ while dividing compute time by 3 to 8$\times$ depending on the targeted task/model. PhAST also enables CPU training, leading to 40$\times$ speedups in highly parallelized settings. Python package: \url{//phast.readthedocs.io}.

Rare diseases (RDs) are collectively common and affect 300 million people worldwide. Accurate phenotyping is critical for informing diagnosis and treatment, but RD phenotypes are often embedded in unstructured text and time-consuming to extract manually. While natural language processing (NLP) models can perform named entity recognition (NER) to automate extraction, a major bottleneck is the development of a large, annotated corpus for model training. Recently, prompt learning emerged as an NLP paradigm that can lead to more generalizable results without any (zero-shot) or few labeled samples (few-shot). Despite growing interest in ChatGPT, a revolutionary large language model capable of following complex human prompts and generating high-quality responses, none have studied its NER performance for RDs in the zero- and few-shot settings. To this end, we engineered novel prompts aimed at extracting RD phenotypes and, to the best of our knowledge, are the first the establish a benchmark for evaluating ChatGPT's performance in these settings. We compared its performance to the traditional fine-tuning approach and conducted an in-depth error analysis. Overall, fine-tuning BioClinicalBERT resulted in higher performance (F1 of 0.689) than ChatGPT (F1 of 0.472 and 0.591 in the zero- and few-shot settings, respectively). Despite this, ChatGPT achieved similar or higher accuracy for certain entities (i.e., rare diseases and signs) in the one-shot setting (F1 of 0.776 and 0.725). This suggests that with appropriate prompt engineering, ChatGPT has the potential to match or outperform fine-tuned language models for certain entity types with just one labeled sample. While the proliferation of large language models may provide opportunities for supporting RD diagnosis and treatment, researchers and clinicians should critically evaluate model outputs and be well-informed of their limitations.

Graph neural networks (GNNs) have shown high potential for a variety of real-world, challenging applications, but one of the major obstacles in GNN research is the lack of large-scale flexible datasets. Most existing public datasets for GNNs are relatively small, which limits the ability of GNNs to generalize to unseen data. The few existing large-scale graph datasets provide very limited labeled data. This makes it difficult to determine if the GNN model's low accuracy for unseen data is inherently due to insufficient training data or if the model failed to generalize. Additionally, datasets used to train GNNs need to offer flexibility to enable a thorough study of the impact of various factors while training GNN models. In this work, we introduce the Illinois Graph Benchmark (IGB), a research dataset tool that the developers can use to train, scrutinize and systematically evaluate GNN models with high fidelity. IGB includes both homogeneous and heterogeneous academic graphs of enormous sizes, with more than 40% of their nodes labeled. Compared to the largest graph datasets publicly available, the IGB provides over 162X more labeled data for deep learning practitioners and developers to create and evaluate models with higher accuracy. The IGB dataset is a collection of academic graphs designed to be flexible, enabling the study of various GNN architectures, embedding generation techniques, and analyzing system performance issues for node classification tasks. IGB is open-sourced, supports DGL and PyG frameworks, and comes with releases of the raw text that we believe foster emerging language models and GNN research projects. An early public version of IGB is available at //github.com/IllinoisGraphBenchmark/IGB-Datasets.

In this study, the main objective is to develop an algorithm capable of identifying and delineating tumor regions in breast ultrasound (BUS) and mammographic images. The technique employs two advanced deep learning architectures, namely U-Net and pretrained SAM, for tumor segmentation. The U-Net model is specifically designed for medical image segmentation and leverages its deep convolutional neural network framework to extract meaningful features from input images. On the other hand, the pretrained SAM architecture incorporates a mechanism to capture spatial dependencies and generate segmentation results. Evaluation is conducted on a diverse dataset containing annotated tumor regions in BUS and mammographic images, covering both benign and malignant tumors. This dataset enables a comprehensive assessment of the algorithm's performance across different tumor types. Results demonstrate that the U-Net model outperforms the pretrained SAM architecture in accurately identifying and segmenting tumor regions in both BUS and mammographic images. The U-Net exhibits superior performance in challenging cases involving irregular shapes, indistinct boundaries, and high tumor heterogeneity. In contrast, the pretrained SAM architecture exhibits limitations in accurately identifying tumor areas, particularly for malignant tumors and objects with weak boundaries or complex shapes. These findings highlight the importance of selecting appropriate deep learning architectures tailored for medical image segmentation. The U-Net model showcases its potential as a robust and accurate tool for tumor detection, while the pretrained SAM architecture suggests the need for further improvements to enhance segmentation performance.

This study investigates the interplay among social demographics, built environment characteristics, and environmental hazard exposure features in determining community level cancer prevalence. Utilizing data from five Metropolitan Statistical Areas in the United States: Chicago, Dallas, Houston, Los Angeles, and New York, the study implemented an XGBoost machine learning model to predict the extent of cancer prevalence and evaluate the importance of different features. Our model demonstrates reliable performance, with results indicating that age, minority status, and population density are among the most influential factors in cancer prevalence. We further explore urban development and design strategies that could mitigate cancer prevalence, focusing on green space, developed areas, and total emissions. Through a series of experimental evaluations based on causal inference, the results show that increasing green space and reducing developed areas and total emissions could alleviate cancer prevalence. The study and findings contribute to a better understanding of the interplay among urban features and community health and also show the value of interpretable machine learning models for integrated urban design to promote public health. The findings also provide actionable insights for urban planning and design, emphasizing the need for a multifaceted approach to addressing urban health disparities through integrated urban design strategies.

Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of GNNs. Although most of GNNs basically follow a message passing manner, litter effort has been made to discover and analyze their essential relations. In this paper, we establish a surprising connection between different propagation mechanisms with a unified optimization problem, showing that despite the proliferation of various GNNs, in fact, their proposed propagation mechanisms are the optimal solution optimizing a feature fitting function over a wide class of graph kernels with a graph regularization term. Our proposed unified optimization framework, summarizing the commonalities between several of the most representative GNNs, not only provides a macroscopic view on surveying the relations between different GNNs, but also further opens up new opportunities for flexibly designing new GNNs. With the proposed framework, we discover that existing works usually utilize naive graph convolutional kernels for feature fitting function, and we further develop two novel objective functions considering adjustable graph kernels showing low-pass or high-pass filtering capabilities respectively. Moreover, we provide the convergence proofs and expressive power comparisons for the proposed models. Extensive experiments on benchmark datasets clearly show that the proposed GNNs not only outperform the state-of-the-art methods but also have good ability to alleviate over-smoothing, and further verify the feasibility for designing GNNs with our unified optimization framework.

Since hardware resources are limited, the objective of training deep learning models is typically to maximize accuracy subject to the time and memory constraints of training and inference. We study the impact of model size in this setting, focusing on Transformer models for NLP tasks that are limited by compute: self-supervised pretraining and high-resource machine translation. We first show that even though smaller Transformer models execute faster per iteration, wider and deeper models converge in significantly fewer steps. Moreover, this acceleration in convergence typically outpaces the additional computational overhead of using larger models. Therefore, the most compute-efficient training strategy is to counterintuitively train extremely large models but stop after a small number of iterations. This leads to an apparent trade-off between the training efficiency of large Transformer models and the inference efficiency of small Transformer models. However, we show that large models are more robust to compression techniques such as quantization and pruning than small models. Consequently, one can get the best of both worlds: heavily compressed, large models achieve higher accuracy than lightly compressed, small models.

Breast cancer remains a global challenge, causing over 1 million deaths globally in 2018. To achieve earlier breast cancer detection, screening x-ray mammography is recommended by health organizations worldwide and has been estimated to decrease breast cancer mortality by 20-40%. Nevertheless, significant false positive and false negative rates, as well as high interpretation costs, leave opportunities for improving quality and access. To address these limitations, there has been much recent interest in applying deep learning to mammography; however, obtaining large amounts of annotated data poses a challenge for training deep learning models for this purpose, as does ensuring generalization beyond the populations represented in the training dataset. Here, we present an annotation-efficient deep learning approach that 1) achieves state-of-the-art performance in mammogram classification, 2) successfully extends to digital breast tomosynthesis (DBT; "3D mammography"), 3) detects cancers in clinically-negative prior mammograms of cancer patients, 4) generalizes well to a population with low screening rates, and 5) outperforms five-out-of-five full-time breast imaging specialists by improving absolute sensitivity by an average of 14%. Our results demonstrate promise towards software that can improve the accuracy of and access to screening mammography worldwide.