Keegan Quigley

Teddy Koker, Keegan Quigley, Will Spaeth et al. · berkeley, mit

Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, however, often requires large quantities of labelled data, obtained via costly methods such as ab initio calculations or experimental evaluation. By leveraging a series of material-specific transformations, we introduce CrystalCLR, a framework for constrastive learning of representations with crystal graph neural networks. With the addition of a novel loss function, our framework is able to learn representations competitive with engineered fingerprinting methods. We also demonstrate that via model finetuning, contrastive pretraining can improve the performance of graph neural networks for prediction of material properties and significantly outperform traditional ML models that use engineered fingerprints. Lastly, we observe that CrystalCLR produces material representations that form clusters by compound class.

Keegan Quigley, Miriam Cha, Ruizhi Liao et al.

Automated analysis of chest radiography using deep learning has tremendous potential to enhance the clinical diagnosis of diseases in patients. However, deep learning models typically require large amounts of annotated data to achieve high performance -- often an obstacle to medical domain adaptation. In this paper, we build a data-efficient learning framework that utilizes radiology reports to improve medical image classification performance with limited labeled data (fewer than 1000 examples). Specifically, we examine image-captioning pretraining to learn high-quality medical image representations that train on fewer examples. Following joint pretraining of a convolutional encoder and transformer decoder, we transfer the learned encoder to various classification tasks. Averaged over 9 pathologies, we find that our model achieves higher classification performance than ImageNet-supervised and in-domain supervised pretraining when labeled training data is limited.

Keegan Quigley, Miriam Cha, Josh Barua et al.

Vision-language pretraining has been shown to produce high-quality visual encoders which transfer efficiently to downstream computer vision tasks. Contrastive learning approaches have increasingly been adopted for medical vision language pretraining (MVLP), yet recent developments in generative AI offer new modeling alternatives. This paper introduces RadTex, a CNN-encoder transformer-decoder architecture optimized for radiology. We explore bidirectional captioning as an alternative MVLP strategy and demonstrate that RadTex's captioning pretraining is competitive with established contrastive methods, achieving a CheXpert macro-AUC of 89.4%. Additionally, RadTex's lightweight text decoder not only generates clinically relevant radiology reports (macro-F1 score of 0.349), but also provides targeted, interactive responses, highlighting the utility of bidirectional captioning in advancing medical image analysis.

Teddy Koker, Keegan Quigley, Eric Taw et al. · mit

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a long-standing challenge. We introduce ChargE3Net, an E(3)-equivariant graph neural network for predicting electron density in atomic systems. ChargE3Net enables the learning of higher-order equivariant feature to achieve high predictive accuracy and model expressivity. We show that ChargE3Net exceeds the performance of prior work on diverse sets of molecules and materials. When trained on the massive dataset of over 100K materials in the Materials Project database, our model is able to capture the complexity and variability in the data, leading to a significant 26.7% reduction in self-consistent iterations when used to initialize DFT calculations on unseen materials. Furthermore, we show that non-self-consistent DFT calculations using our predicted charge densities yield near-DFT performance on electronic and thermodynamic property prediction at a fraction of the computational cost. Further analysis attributes the greater predictive accuracy to improved modeling of systems with high angular variations. These results illuminate a pathway towards a machine learning-accelerated ab initio calculations for materials discovery.

Ruizhi Liao, Daniel Moyer, Miriam Cha et al.

We propose and demonstrate a representation learning approach by maximizing the mutual information between local features of images and text. The goal of this approach is to learn useful image representations by taking advantage of the rich information contained in the free text that describes the findings in the image. Our method trains image and text encoders by encouraging the resulting representations to exhibit high local mutual information. We make use of recent advances in mutual information estimation with neural network discriminators. We argue that the sum of local mutual information is typically a lower bound on the global mutual information. Our experimental results in the downstream image classification tasks demonstrate the advantages of using local features for image-text representation learning.