Zahra Taheri

Hossein Hajiabolhassan, Zahra Taheri, Ali Hojatnia et al.

Learning expressive molecular representations is crucial to facilitate the accurate prediction of molecular properties. Despite the significant advancement of graph neural networks (GNNs) in molecular representation learning, they generally face limitations such as neighbors-explosion, under-reaching, over-smoothing, and over-squashing. Also, GNNs usually have high computational costs because of the large-scale number of parameters. Typically, such limitations emerge or increase when facing relatively large-size graphs or using a deeper GNN model architecture. An idea to overcome these problems is to simplify a molecular graph into a small, rich, and informative one, which is more efficient and less challenging to train GNNs. To this end, we propose a novel molecular graph coarsening framework named FunQG utilizing Functional groups, as influential building blocks of a molecule to determine its properties, based on a graph-theoretic concept called Quotient Graph. By experiments, we show that the resulting informative graphs are much smaller than the molecular graphs and thus are good candidates for training GNNs. We apply the FunQG on popular molecular property prediction benchmarks and then compare the performance of some popular baseline GNNs on the obtained datasets with the performance of several state-of-the-art baselines on the original datasets. By experiments, this method significantly outperforms previous baselines on various datasets, besides its dramatic reduction in the number of parameters and low computational costs. Therefore, the FunQG can be used as a simple, cost-effective, and robust method for solving the molecular representation learning problem.

Tao Han, Zahra Taheri, Hyunwoong Ko

Semiconductor manufacturing relies heavily on film deposition processes, such as Chemical Vapor Deposition and Physical Vapor Deposition. These complex processes require precise control to achieve film uniformity, proper adhesion, and desired functionality. Recent advancements in Physics-Informed Neural Networks (PINNs), an innovative machine learning (ML) approach, have shown significant promise in addressing challenges related to process control, quality assurance, and predictive modeling within semiconductor film deposition and other manufacturing domains. This paper provides a comprehensive review of ML applications targeted at semiconductor film deposition processes. Through a thematic analysis, we identify key trends, existing limitations, and research gaps, offering insights into both the advantages and constraints of current methodologies. Our structured analysis aims to highlight the potential integration of these ML techniques to enhance interpretability, accuracy, and robustness in film deposition processes. Additionally, we examine state-of-the-art PINN methods, discussing strategies for embedding physical knowledge, governing laws, and partial differential equations into advanced neural network architectures tailored for semiconductor manufacturing. Based on this detailed review, we propose novel research directions that integrate the strengths of PINNs to significantly advance film deposition processes. The contributions of this study include establishing a clear pathway for future research in integrating physics-informed ML frameworks, addressing existing methodological gaps, and ultimately improving precision, scalability, and operational efficiency within semiconductor manufacturing.