Physical formula enhanced multi-task learning for pharmacokinetics prediction

Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and efficacy of new drugs. A major challenge for AI-driven drug discovery (AIDD) is the scarcity of high-quality data, which often requires extensive wet-lab work. A typical example of this is pharmacokinetic experiments. In this work, we develop a physical formula enhanced mul-ti-task learning (PEMAL) method that predicts four key parameters of pharmacokinetics simultaneously. By incorporating physical formulas into the multi-task framework, PEMAL facilitates effective knowledge sharing and target alignment among the pharmacokinetic parameters, thereby enhancing the accuracy of prediction. Our experiments reveal that PEMAL significantly lowers the data demand, compared to typical Graph Neural Networks. Moreover, we demonstrate that PEMAL enhances the robustness to noise, an advantage that conventional Neural Networks do not possess. Another advantage of PEMAL is its high flexibility, which can be potentially applied to other multi-task machine learning scenarios. Overall, our work illustrates the benefits and potential of using PEMAL in AIDD and other scenarios with data scarcity and noise.

BlockEcho: Retaining Long-Range Dependencies for Imputing Block-Wise Missing Data

Block-wise missing data poses significant challenges in real-world data imputation tasks. Compared to scattered missing data, block-wise gaps exacerbate adverse effects on subsequent analytic and machine learning tasks, as the lack of local neighboring elements significantly reduces the interpolation capability and predictive power. However, this issue has not received adequate attention. Most SOTA matrix completion methods appeared less effective, primarily due to overreliance on neighboring elements for predictions. We systematically analyze the issue and propose a novel matrix completion method ``BlockEcho" for a more comprehensive solution. This method creatively integrates Matrix Factorization (MF) within Generative Adversarial Networks (GAN) to explicitly retain long-distance inter-element relationships in the original matrix. Besides, we incorporate an additional discriminator for GAN, comparing the generator's intermediate progress with pre-trained MF results to constrain high-order feature distributions. Subsequently, we evaluate BlockEcho on public datasets across three domains. Results demonstrate superior performance over both traditional and SOTA methods when imputing block-wise missing data, especially at higher missing rates. The advantage also holds for scattered missing data at high missing rates. We also contribute on the analyses in providing theoretical justification on the optimality and convergence of fusing MF and GAN for missing block data.