相关论文: GeoT: A Geometry-aware Transformer for Reliable Mo…

Advancing artificial intelligence for physical sciences requires representations that are both interpretable and compatible with the underlying laws of nature. We introduce METASTRINGS, a symbolic language for photonics that expresses…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

High-fidelity 4D dynamic facial avatar reconstruction from monocular video is a critical yet challenging task, driven by increasing demands for immersive virtual human applications. While Neural Radiance Fields (NeRF) have advanced scene…

Geometric deep learning has been revolutionizing the molecular modeling field. Despite the state-of-the-art neural network models are approaching ab initio accuracy for molecular property prediction, their applications, such as drug…

In this work, we introduce the Geometry-Aware Large Reconstruction Model (GeoLRM), an approach which can predict high-quality assets with 512k Gaussians and 21 input images in only 11 GB GPU memory. Previous works neglect the inherent…

Molecular property prediction, crucial for early drug candidate screening and optimization, has seen advancements with deep learning-based methods. While deep learning-based methods have advanced considerably, they often fall short in fully…

Graph Transformers (GTs) have shown strong empirical performance, yet current architectures vary widely in their use of attention mechanisms, positional embeddings (PEs), and expressivity. Existing expressivity results are often tied to…

Polygon representation learning is essential for diverse applications, encompassing tasks such as shape coding, building pattern classification, and geographic question answering. While recent years have seen considerable advancements in…

Transformer model architectures have become an indispensable staple in deep learning lately for their effectiveness across a range of tasks. Recently, a surge of "X-former" models have been proposed which improve upon the original…

Existing sequence to sequence models for structured language tasks rely heavily on the dot product self attention mechanism, which incurs quadratic complexity in both computation and memory for input length N. We introduce the Graph Wavelet…

Transformer-based models have achieved remarkable success in natural language and vision tasks, but their application to gene expression analysis remains limited due to data sparsity, high dimensionality, and missing values. We present…

For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…

We present recurrent geometry-aware neural networks that integrate visual information across multiple views of a scene into 3D latent feature tensors, while maintaining an one-to-one mapping between 3D physical locations in the world scene…

Motivation: Despite its great success in various physical modeling, differential geometry (DG) has rarely been devised as a versatile tool for analyzing large, diverse and complex molecular and biomolecular datasets due to the limited…

Multimodal approaches that integrate protein structure and sequence have achieved remarkable success in protein-protein interface prediction. However, extending these methods to protein-peptide interactions remains challenging due to the…

Molecular representation learning (MRL) has long been crucial in the fields of drug discovery and materials science, and it has made significant progress due to the development of natural language processing (NLP) and graph neural networks…

Gait recognition, a fundamental biometric technology, leverages unique walking patterns for individual identification, typically using 2D representations such as silhouettes or skeletons. However, these methods often struggle with viewpoint…

We propose the Interferometric Graph Transform (IGT), which is a new class of deep unsupervised graph convolutional neural network for building graph representations. Our first contribution is to propose a generic, complex-valued spectral…

Knowledge graph representation learning approaches provide a mapping between symbolic knowledge in the form of triples in a knowledge graph (KG) and their feature vectors. Knowledge graph embedding (KGE) models often represent relations in…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…