Jingyi Cui

Jingyi Cui, Yi-Ge Zhang, Hengyu Liu et al.

Learning from noisy labels is a critical challenge in machine learning, with vast implications for numerous real-world scenarios. While supervised contrastive learning has recently emerged as a powerful tool for navigating label noise, many existing solutions remain heuristic, often devoid of a systematic theoretical foundation for crafting robust supervised contrastive losses. To address the gap, in this paper, we propose a unified theoretical framework for robust losses under the pairwise contrastive paradigm. In particular, we for the first time derive a general robust condition for arbitrary contrastive losses, which serves as a criterion to verify the theoretical robustness of a supervised contrastive loss against label noise. The theory indicates that the popular InfoNCE loss is in fact non-robust, and accordingly inspires us to develop a robust version of InfoNCE, termed Symmetric InfoNCE (SymNCE). Moreover, we highlight that our theory is an inclusive framework that provides explanations to prior robust techniques such as nearest-neighbor (NN) sample selection and robust contrastive loss. Validation experiments on benchmark datasets demonstrate the superiority of SymNCE against label noise.

Jacob K. Christopher, Austin Seamann, Jingyi Cui et al.

Diffusion models offer a powerful means of capturing the manifold of realistic protein structures, enabling rapid design for protein engineering tasks. However, existing approaches observe critical failure modes when precise constraints are necessary for functional design. To this end, we present a constrained diffusion framework for structure-guided protein design, ensuring strict adherence to functional requirements while maintaining precise stereochemical and geometric feasibility. The approach integrates proximal feasibility updates with ADMM decomposition into the generative process, scaling effectively to the complex constraint sets of this domain. We evaluate on challenging protein design tasks, including motif scaffolding and vacancy-constrained pocket design, while introducing a novel curated benchmark dataset for motif scaffolding in the PDZ domain. Our approach achieves state-of-the-art, providing perfect satisfaction of bonding and geometric constraints with no degradation in structural diversity.

Yi-Ge Zhang, Jingyi Cui, Qiran Li et al.

Unsupervised contrastive learning has shown significant performance improvements in recent years, often approaching or even rivaling supervised learning in various tasks. However, its learning mechanism is fundamentally different from that of supervised learning. Previous works have shown that difficult-to-learn examples (well-recognized in supervised learning as examples around the decision boundary), which are essential in supervised learning, contribute minimally in unsupervised settings. In this paper, perhaps surprisingly, we find that the direct removal of difficult-to-learn examples, although reduces the sample size, can boost the downstream classification performance of contrastive learning. To uncover the reasons behind this, we develop a theoretical framework modeling the similarity between different pairs of samples. Guided by this theoretical framework, we conduct a thorough theoretical analysis revealing that the presence of difficult-to-learn examples negatively affects the generalization of contrastive learning. Furthermore, we demonstrate that the removal of these examples, and techniques such as margin tuning and temperature scaling can enhance its generalization bounds, thereby improving performance. Empirically, we propose a simple and efficient mechanism for selecting difficult-to-learn examples and validate the effectiveness of the aforementioned methods, which substantiates the reliability of our proposed theoretical framework.

Jingyi Cui, Hanyuan Hang, Yisen Wang et al.

In this paper, we propose a density estimation algorithm called \textit{Gradient Boosting Histogram Transform} (GBHT), where we adopt the \textit{Negative Log Likelihood} as the loss function to make the boosting procedure available for the unsupervised tasks. From a learning theory viewpoint, we first prove fast convergence rates for GBHT with the smoothness assumption that the underlying density function lies in the space $C^{0,α}$. Then when the target density function lies in spaces $C^{1,α}$, we present an upper bound for GBHT which is smaller than the lower bound of its corresponding base learner, in the sense of convergence rates. To the best of our knowledge, we make the first attempt to theoretically explain why boosting can enhance the performance of its base learners for density estimation problems. In experiments, we not only conduct performance comparisons with the widely used KDE, but also apply GBHT to anomaly detection to showcase a further application of GBHT.

Hongwei Wen, Jingyi Cui, Hanyuan Hang et al.

As an important branch of weakly supervised learning, partial label learning deals with data where each instance is assigned with a set of candidate labels, whereas only one of them is true. Despite many methodology studies on learning from partial labels, there still lacks theoretical understandings of their risk consistent properties under relatively weak assumptions, especially on the link between theoretical results and the empirical choice of parameters. In this paper, we propose a family of loss functions named \textit{Leveraged Weighted} (LW) loss, which for the first time introduces the leverage parameter $β$ to consider the trade-off between losses on partial labels and non-partial ones. From the theoretical side, we derive a generalized result of risk consistency for the LW loss in learning from partial labels, based on which we provide guidance to the choice of the leverage parameter $β$. In experiments, we verify the theoretical guidance, and show the high effectiveness of our proposed LW loss on both benchmark and real datasets compared with other state-of-the-art partial label learning algorithms.