# Physical formula enhanced multi-task learning for pharmacokinetics prediction

arXiv: https://arxiv.org/abs/2404.10354 · HTML: https://mlsanity.com/paper/2404.10354/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 13 of its 44 references that are in the map.
- First posted on arXiv 16 Apr 2024.

## Builds on (most cited first, 13 of 13)

- [A Simple Framework for Contrastive Learning of Visual Representations](https://mlsanity.com/paper/2002.05709/) (2020)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Strategies for Pre-training Graph Neural Networks](https://mlsanity.com/paper/1905.12265/) (2019)
- [A Survey on Multi-Task Learning](https://mlsanity.com/paper/1707.08114/) (2017)
- [Self-supervised Learning: Generative or Contrastive](https://mlsanity.com/paper/2006.08218/) (2020)
- [Scientific Machine Learning through Physics-Informed Neural Networks: Where we are and What's next](https://mlsanity.com/paper/2201.05624/) (2022)
- [GraphMAE: Self-Supervised Masked Graph Autoencoders](https://mlsanity.com/paper/2205.10803/) (2022)
- [Graph Self-Supervised Learning: A Survey](https://mlsanity.com/paper/2103.00111/) (2021)
- [Self-Supervised Learning of Graph Neural Networks: A Unified Review](https://mlsanity.com/paper/2102.10757/) (2021)
- [A Random Forest Guided Tour](https://mlsanity.com/paper/1511.05741/) (2015)
- [GraphMAE2: A Decoding-Enhanced Masked Self-Supervised Graph Learner](https://mlsanity.com/paper/2304.04779/) (2023)
- [Contrastive Self-supervised Learning for Graph Classification](https://mlsanity.com/paper/2009.05923/) (2020)
- [An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction](https://mlsanity.com/paper/1812.09073/) (2018)

## Built on by (most cited first, 1 of 1)

- [Dual-Label Learning With Irregularly Present Labels](https://mlsanity.com/paper/2410.14380/) (2024)

## Abstract (arXiv)

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.