Yijie Yang

Gaopeng Ren, Yijie Yang, Jiajun Zhou et al.

Accurate prediction of polymer properties is essential for materials design, but remains challenging due to data scarcity, diverse polymer representations, and the lack of systematic evaluation across modelling choices. Here, we present PolyMon, a unified and accessible framework that integrates multiple polymer representations, machine learning methods, and training strategies within a single, accessible platform. PolyMon supports various descriptors and graph construction strategies for polymer representations, and includes a wide range of models, from tabular models to graph neural networks, along with flexible training strategies including multi-fidelity learning, Δ-learning, active learning, and ensemble learning. Using five key polymer properties as benchmarks, we perform systematic evaluations to assess how representations and models affect predictive performance. These case studies further illustrate how different training strategies can be applied within a consistent workflow to leverage limited data and incorporate physical model derived information. Overall, PolyMon provides a comprehensive and extensible foundation for benchmarking and advancing machine learning-based polymer property prediction. The code is available at github.com/fate1997/polymon.

Jiajun Zhou, Yijie Yang, Austin M. Mroz et al.

Polymers play a crucial role in a wide array of applications due to their diverse and tunable properties. Establishing the relationship between polymer representations and their properties is crucial to the computational design and screening of potential polymers via machine learning. The quality of the representation significantly influences the effectiveness of these computational methods. Here, we present a self-supervised contrastive learning paradigm, PolyCL, for learning high-quality polymer representation without the need for labels. Our model combines explicit and implicit augmentation strategies for improved learning performance. The results demonstrate that our model achieves either better, or highly competitive, performances on transfer learning tasks as a feature extractor without an overcomplicated training strategy or hyperparameter optimisation. Further enhancing the efficacy of our model, we conducted extensive analyses on various augmentation combinations used in contrastive learning. This led to identifying the most effective combination to maximise PolyCL's performance.

Yijie Yang, Qifeng Gao, Yuping Duan

The unrolling method has been investigated for learning variational models in X-ray computed tomography. However, it has been observed that directly unrolling the regularization model through gradient descent does not produce satisfactory results. In this paper, we present a novel deep learning-based CT reconstruction model, where the low-resolution image is introduced to obtain an effective regularization term for improving the network`s robustness. Our approach involves constructing the backbone network architecture by algorithm unrolling that is realized using the deep equilibrium architecture. We theoretically discuss the convergence of the proposed low-resolution prior equilibrium model and provide the conditions to guarantee convergence. Experimental results on both sparse-view and limited-angle reconstruction problems are provided, demonstrating that our end-to-end low-resolution prior equilibrium model outperforms other state-of-the-art methods in terms of noise reduction, contrast-to-noise ratio, and preservation of edge details.