Yu Wang

Yu Wang, Fu-Chieh Chang, Pei-Yuan Wu

We study the robustness of Transformer language models under semantic out-of-distribution (OOD) shifts, where training and test data lie in disjoint latent spaces. Using Wasserstein-1 distance and Gevrey-class smoothness, we derive sub-exponential upper bounds on prediction error. Our theoretical framework explains how smoothness governs generalization under distributional drift. We validate these findings through controlled experiments on arithmetic and Chain-of-Thought tasks with latent permutations and scalings. Results show empirical degradation aligns with our bounds, highlighting the geometric and functional principles underlying OOD generalization in Transformers.

Xin Wang, Yu Wang, Yunchao Liu et al.

Ligand-based virtual screening (VS) is an essential step in drug discovery that evaluates large chemical libraries to identify compounds that potentially bind to a therapeutic target. However, VS faces three major challenges: class imbalance due to the low active rate, structural imbalance among active molecules where certain scaffolds dominate, and the need to identify structurally diverse active compounds for novel drug development. We introduce ScaffAug, a scaffold-aware VS framework that addresses these challenges through three modules. The augmentation module first generates synthetic data conditioned on scaffolds of actual hits using generative AI, specifically a graph diffusion model. This helps mitigate the class imbalance and furthermore the structural imbalance, due to our proposed scaffold-aware sampling algorithm, designed to produce more samples for active molecules with underrepresented scaffolds. A model-agnostic self-training module is then used to safely integrate the generated synthetic data from our augmentation module with the original labeled data. Lastly, we introduce a reranking module that improves VS by enhancing scaffold diversity in the top recommended set of molecules, while still maintaining and even enhancing the overall general performance of identifying novel, active compounds. We conduct comprehensive computational experiments across five target classes, comparing ScaffAug against existing baseline methods by reporting the performance of multiple evaluation metrics and performing ablation studies on ScaffAug. Overall, this work introduces novel perspectives on effectively enhancing VS by leveraging generative augmentations, reranking, and general scaffold-awareness.

Jia-Hau Bai, Chi-Ting Liu, Yu Wang et al.

This study uses CAPM (Convex Adversarial Polytope for Maxpool-based CNN) to improve the verified bound for general purpose maxpool-based convolutional neural networks (CNNs) under bounded norm adversarial perturbations. The maxpool function is decomposed as a series of ReLU functions to extend the convex relaxation technique to maxpool functions, by which the verified bound can be efficiently computed through a dual network. The experimental results demonstrate that this technique allows the state-of-the-art verification precision for maxpool-based CNNs and involves a much lower computational cost than current verification methods, such as DeepZ, DeepPoly and PRIMA. This method is also applicable to large-scale CNNs, which previous studies show to be often computationally prohibitively expensive. Under certain circumstances, CAPM is 40-times, 20-times or twice as fast and give a significantly higher verification bound (CAPM 98% vs. PRIMA 76%/DeepPoly 73%/DeepZ 8%) as compared to PRIMA/DeepPoly/DeepZ. Furthermore, we additionally present the time complexity of our algorithm as $O(W^2NK)$, where $W$ is the maximum width of the neural network, $N$ is the number of neurons, and $K$ is the size of the maxpool layer's kernel.

Yi Wang, Yang Yang, Weiguo Zhu et al.

Industrial AI systems are mostly end-to-end machine learning (ML) workflows. A typical recommendation or business intelligence system includes many online micro-services and offline jobs. We describe SQLFlow for developing such workflows efficiently in SQL. SQL enables developers to write short programs focusing on the purpose (what) and ignoring the procedure (how). Previous database systems extended their SQL dialect to support ML. SQLFlow (https://sqlflow.org/sqlflow ) takes another strategy to work as a bridge over various database systems, including MySQL, Apache Hive, and Alibaba MaxCompute, and ML engines like TensorFlow, XGBoost, and scikit-learn. We extended SQL syntax carefully to make the extension working with various SQL dialects. We implement the extension by inventing a collaborative parsing algorithm. SQLFlow is efficient and expressive to a wide variety of ML techniques -- supervised and unsupervised learning; deep networks and tree models; visual model explanation in addition to training and prediction; data processing and feature extraction in addition to ML. SQLFlow compiles a SQL program into a Kubernetes-native workflow for fault-tolerable execution and on-cloud deployment. Current industrial users include Ant Financial, DiDi, and Alibaba Group.