Benchmarking Toxic Molecule Classification using Graph Neural Networks and Few Shot Learning

Traditional methods like Graph Convolutional Networks (GCNs) face challenges with limited data and class imbalance, leading to suboptimal performance in graph classification tasks during toxicity prediction of molecules as a whole. To address these issues, we harness the power of Graph Isomorphic Networks, Multi Headed Attention and Free Large-scale Adversarial Augmentation separately on Graphs for precisely capturing the structural data of molecules and their toxicological properties. Additionally, we incorporate Few-Shot Learning to improve the model's generalization with limited annotated samples. Extensive experiments on a diverse toxicology dataset demonstrate that our method achieves an impressive state-of-art AUC-ROC value of 0.816, surpassing the baseline GCN model by 11.4%. This highlights the significance of our proposed methodology and Few Shot Learning in advancing Toxic Molecular Classification, with the potential to enhance drug discovery and environmental risk assessment processes.

Exploring Graph Classification Techniques Under Low Data Constraints: A Comprehensive Study

This survey paper presents a brief overview of recent research on graph data augmentation and few-shot learning. It covers various techniques for graph data augmentation, including node and edge perturbation, graph coarsening, and graph generation, as well as the latest developments in few-shot learning, such as meta-learning and model-agnostic meta-learning. The paper explores these areas in depth and delves into further sub classifications. Rule based approaches and learning based approaches are surveyed under graph augmentation techniques. Few-Shot Learning on graphs is also studied in terms of metric learning techniques and optimization-based techniques. In all, this paper provides an extensive array of techniques that can be employed in solving graph processing problems faced in low-data scenarios.

Regression-Based Analysis of Multimodal Single-Cell Data Integration Strategies

Multimodal single-cell technologies enable the simultaneous collection of diverse data types from individual cells, enhancing our understanding of cellular states. However, the integration of these datatypes and modeling the interrelationships between modalities presents substantial computational and analytical challenges in disease biomarker detection and drug discovery. Established practices rely on isolated methodologies to investigate individual molecular aspects separately, often resulting in inaccurate analyses. To address these obstacles, distinct Machine Learning Techniques are leveraged, each of its own kind to model the co-variation of DNA to RNA, and finally to surface proteins in single cells during hematopoietic stem cell development, which simplifies understanding of underlying cellular mechanisms and immune responses. Experiments conducted on a curated subset of a 300,000-cell time course dataset, highlights the exceptional performance of Echo State Networks, boasting a remarkable state-of-the-art correlation score of 0.94 and 0.895 on Multi-omic and CiteSeq datasets. Beyond the confines of this study, these findings hold promise for advancing comprehension of cellular differentiation and function, leveraging the potential of Machine Learning.