Scalable Multi-Task Transfer Learning for Molecular Property Prediction

Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical importance. A common solution to such data scarcity is to use models of good generalization with transfer learning. This involves domain experts for designing source and target tasks whose features are shared. However, this approach has limitations: i). Difficulty in accurate design of source-target task pairs due to the large number of tasks, and ii). corresponding computational burden verifying many trials and errors of transfer learning design, thereby iii). constraining the potential of foundation modeling of multi-task molecular property prediction. We address the limitations of the manual design of transfer learning via data-driven bi-level optimization. The proposed method enables scalable multi-task transfer learning for molecular property prediction by automatically obtaining the optimal transfer ratios. Empirically, the proposed method improved the prediction performance of 40 molecular properties and accelerated training convergence.

Task Addition in Multi-Task Learning by Geometrical Alignment

Training deep learning models on limited data while maintaining generalization is one of the fundamental challenges in molecular property prediction. One effective solution is transferring knowledge extracted from abundant datasets to those with scarce data. Recently, a novel algorithm called Geometrically Aligned Transfer Encoder (GATE) has been introduced, which uses soft parameter sharing by aligning the geometrical shapes of task-specific latent spaces. However, GATE faces limitations in scaling to multiple tasks due to computational costs. In this study, we propose a task addition approach for GATE to improve performance on target tasks with limited data while minimizing computational complexity. It is achieved through supervised multi-task pre-training on a large dataset, followed by the addition and training of task-specific modules for each target task. Our experiments demonstrate the superior performance of the task addition strategy for GATE over conventional multi-task methods, with comparable computational costs.

Multitask Extension of Geometrically Aligned Transfer Encoder

Molecular datasets often suffer from a lack of data. It is well-known that gathering data is difficult due to the complexity of experimentation or simulation involved. Here, we leverage mutual information across different tasks in molecular data to address this issue. We extend an algorithm that utilizes the geometric characteristics of the encoding space, known as the Geometrically Aligned Transfer Encoder (GATE), to a multi-task setup. Thus, we connect multiple molecular tasks by aligning the curved coordinates onto locally flat coordinates, ensuring the flow of information from source tasks to support performance on target data.

Can We Utilize Pre-trained Language Models within Causal Discovery Algorithms?

Scaling laws have allowed Pre-trained Language Models (PLMs) into the field of causal reasoning. Causal reasoning of PLM relies solely on text-based descriptions, in contrast to causal discovery which aims to determine the causal relationships between variables utilizing data. Recently, there has been current research regarding a method that mimics causal discovery by aggregating the outcomes of repetitive causal reasoning, achieved through specifically designed prompts. It highlights the usefulness of PLMs in discovering cause and effect, which is often limited by a lack of data, especially when dealing with multiple variables. Conversely, the characteristics of PLMs which are that PLMs do not analyze data and they are highly dependent on prompt design leads to a crucial limitation for directly using PLMs in causal discovery. Accordingly, PLM-based causal reasoning deeply depends on the prompt design and carries out the risk of overconfidence and false predictions in determining causal relationships. In this paper, we empirically demonstrate the aforementioned limitations of PLM-based causal reasoning through experiments on physics-inspired synthetic data. Then, we propose a new framework that integrates prior knowledge obtained from PLM with a causal discovery algorithm. This is accomplished by initializing an adjacency matrix for causal discovery and incorporating regularization using prior knowledge. Our proposed framework not only demonstrates improved performance through the integration of PLM and causal discovery but also suggests how to leverage PLM-extracted prior knowledge with existing causal discovery algorithms.