Mingqian Li

Ruifeng Li, Dongzhan Zhou, Ancheng Shen et al.

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.

Mingqian Li, Qiao Han, Ruifeng Li et al.

In multi-task learning, labels are often missing irregularly across samples, which can be fully labeled, partially labeled or unlabeled. The irregular label presence often appears in scientific studies due to experimental limitations. It triggers a demand for a new training and inference mechanism that could accommodate irregularly present labels and maximize their utility. This work focuses on the two-label learning task and proposes a novel training and inference framework, Dual-Label Learning (DLL). The DLL framework formulates the problem into a dual-function system, in which the two functions should simultaneously satisfy standard supervision, structural duality and probabilistic duality. DLL features a dual-tower model architecture that allows for explicit information exchange between labels, aimed at maximizing the utility of partially available labels. During training, missing labels are imputed as part of the forward propagation process, while during inference, labels are predicted jointly as unknowns of a bivariate system of equations. Our theoretical analysis guarantees the feasibility of DLL, and extensive experiments are conducted to verify that by explicitly modeling label correlation and maximizing label utility, our method makes consistently better prediction than baseline approaches by up to 9.6% gain in F1-score or 10.2% reduction in MAPE. Remarkably, DLL maintains robust performance at a label missing rate of up to 60%, achieving even better results than baseline approaches at lower missing rates down to only 10%.