Bo Yuan

Bingjia Yang, Yunsie Chung, Archer Y. Yang et al.

In drug discovery, in vitro and in vivo experiments reveal biochemical activities related to the efficacy and toxicity of compounds. The experimental data accumulate into massive, ever-evolving, and sparse datasets. Quantitative Structure-Activity Relationship (QSAR) models, which predict biochemical activities using only the structural information of compounds, face challenges in integrating the evolving experimental data as studies progress. We develop QSAR-Complete (QComp), a data completion framework to address this issue. Based on pre-existing QSAR models, QComp utilizes the correlation inherent in experimental data to enhance prediction accuracy across various tasks. Moreover, QComp emerges as a promising tool for guiding the optimal sequence of experiments by quantifying the reduction in statistical uncertainty for specific endpoints, thereby aiding in rational decision-making throughout the drug discovery process.

Yang Sui, Miao Yin, Yu Gong et al.

Low-rank compression, a popular model compression technique that produces compact convolutional neural networks (CNNs) with low rankness, has been well-studied in the literature. On the other hand, low-rank training, as an alternative way to train low-rank CNNs from scratch, has been exploited little yet. Unlike low-rank compression, low-rank training does not need pre-trained full-rank models, and the entire training phase is always performed on the low-rank structure, bringing attractive benefits for practical applications. However, the existing low-rank training solutions still face several challenges, such as a considerable accuracy drop and/or still needing to update full-size models during the training. In this paper, we perform a systematic investigation on low-rank CNN training. By identifying the proper low-rank format and performance-improving strategy, we propose ELRT, an efficient low-rank training solution for high-accuracy, high-compactness, low-rank CNN models. Our extensive evaluation results for training various CNNs on different datasets demonstrate the effectiveness of ELRT.