Search

Accurate forecasting and analysis of emerging pandemics play a crucial role in effective public health management and decision-making. Traditional approaches primarily rely on epidemiological data, overlooking other valuable sources of information that could act as sensors or indicators of pandemic patterns. In this paper, we propose a novel framework, MGLEP, that integrates temporal graph neural networks and multi-modal data for learning and forecasting. We incorporate big data sources, including social media content, by utilizing specific pre-trained language models and discovering the underlying graph structure among users. This integration provides rich indicators of pandemic dynamics through learning with temporal graph neural networks. Extensive experiments demonstrate the effectiveness of our framework in pandemic forecasting and analysis, outperforming baseline methods across different areas, pandemic situations, and prediction horizons. The fusion of temporal graph learning and multi-modal data enables a comprehensive understanding of the pandemic landscape with less time lag, cheap cost, and more potential information indicators., (© 2024. The Author(s).)

Proteins are complex biomolecules essential for numerous biological processes, making them crucial targets for advancements in molecular biology, medical research, and drug design. Understanding their intricate, hierarchical structures, and functions is vital for progress in these fields. To capture this complexity, we introduce Multimodal Protein Representation Learning (MPRL), a novel framework for symmetry-preserving multimodal pretraining that learns unified, unsupervised protein representations by integrating primary and tertiary structures. MPRL employs Evolutionary Scale Modeling (ESM-2) for sequence analysis, Variational Graph Auto-Encoders (VGAE) for residue-level graphs, and PointNet Autoencoder (PAE) for 3D point clouds of atoms, each designed to capture the spatial and evolutionary intricacies of proteins while preserving critical symmetries. By leveraging Auto-Fusion to synthesize joint representations from these pretrained models, MPRL ensures robust and comprehensive protein representations. Our extensive evaluation demonstrates that MPRL significantly enhances performance in various tasks such as protein-ligand binding affinity prediction, protein fold classification, enzyme activity identification, and mutation stability prediction. This framework advances the understanding of protein dynamics and facilitates future research in the field. Our source code is publicly available at https://github.com/HySonLab/Protein_Pretrain., (© The Author(s) 2024. Published by Oxford University Press.)

Contemporary graph learning algorithms are not well-suited for large molecules since they do not consider the hierarchical interactions among the atoms, which are essential to determining the molecular properties of macromolecules. In this work, we propose Multiresolution Graph Transformers (MGT), the first graph transformer architecture that can learn to represent large molecules at multiple scales. MGT can learn to produce representations for the atoms and group them into meaningful functional groups or repeating units. We also introduce Wavelet Positional Encoding (WavePE), a new positional encoding method that can guarantee localization in both spectral and spatial domains. Our proposed model achieves competitive results on three macromolecule datasets consisting of polymers, peptides, and protein-ligand complexes, along with one drug-like molecule dataset. Significantly, our model outperforms other state-of-the-art methods and achieves chemical accuracy in estimating molecular properties (e.g., highest occupied molecular orbital, lowest unoccupied molecular orbital, and their gap) calculated by Density Functional Theory in the polymers dataset. Furthermore, the visualizations, including clustering results on macromolecules and low-dimensional spaces of their representations, demonstrate the capability of our methodology in learning to represent long-range and hierarchical structures. Our PyTorch implementation is publicly available at https://github.com/HySonLab/Multires-Graph-Transformer., (© 2023 Author(s). Published under an exclusive license by AIP Publishing.)

Density functional theory (DFT) is the most successful and widely used approach for computing the electronic structure of matter. However, for tasks involving large sets of candidate molecules, running DFT separately for every possible compound of interest is forbiddingly expensive. In this paper, we propose a neural network based machine learning algorithm which, assuming a sufficiently large training sample of actual DFT results, can instead learn to predict certain properties of molecules purely from their molecular graphs. Our algorithm is based on the recently proposed covariant compositional networks framework and involves tensor reduction operations that are covariant with respect to permutations of the atoms. This new approach avoids some of the representational limitations of other neural networks that are popular in learning from molecular graphs and yields promising results in numerical experiments on the Harvard Clean Energy Project and QM9 molecular datasets.