Lihua Chen

Rohit Batra, Hanjun Dai, Tran Doan Huan et al.

The design/discovery of new materials is highly non-trivial owing to the near-infinite possibilities of material candidates, and multiple required property/performance objectives. Thus, machine learning tools are now commonly employed to virtually screen material candidates with desired properties by learning a theoretical mapping from material-to-property space, referred to as the \emph{forward} problem. However, this approach is inefficient, and severely constrained by the candidates that human imagination can conceive. Thus, in this work on polymers, we tackle the materials discovery challenge by solving the \emph{inverse} problem: directly generating candidates that satisfy desired property/performance objectives. We utilize syntax-directed variational autoencoders (VAE) in tandem with Gaussian process regression (GPR) models to discover polymers expected to be robust under three extreme conditions: (1) high temperatures, (2) high electric field, and (3) high temperature \emph{and} high electric field, useful for critical structural, electrical and energy storage applications. This approach to learn from (and augment) human ingenuity is general, and can be extended to discover polymers with other targeted properties and performance measures.

Fang Liu, Lihua Chen, Richard Kijowski et al.

Deep learning holds great promise in the reconstruction of undersampled Magnetic Resonance Imaging (MRI) data, providing new opportunities to escalate the performance of rapid MRI. In existing deep learning-based reconstruction methods, supervised training is performed using artifact-free reference images and their corresponding undersampled pairs. The undersampled images are generated by a fixed undersampling pattern in the training, and the trained network is then applied to reconstruct new images acquired with the same pattern in the inference. While such a training strategy can maintain a favorable reconstruction for a pre-selected undersampling pattern, the robustness of the trained network against any discrepancy of undersampling schemes is typically poor. We developed a novel deep learning-based reconstruction framework called SANTIS for efficient MR image reconstruction with improved robustness against sampling pattern discrepancy. SANTIS uses a data cycle-consistent adversarial network combining efficient end-to-end convolutional neural network mapping, data fidelity enforcement and adversarial training for reconstructing accelerated MR images more faithfully. A training strategy employing sampling augmentation with extensive variation of undersampling patterns was further introduced to promote the robustness of the trained network. Compared to conventional reconstruction and standard deep learning methods, SANTIS achieved consistent better reconstruction performance, with lower errors, greater image sharpness and higher similarity with respect to the reference regardless of the undersampling patterns during inference. This novel concept behind SANTIS can particularly be useful towards improving the robustness of deep learning-based image reconstruction against discrepancy between training and evaluation, which is currently an important but less studied open question.