相关论文: Data-Efficient Molecular Generation with Hierarchi…

Few-shot learning deals with problems such as image classification using very few training examples. Recent vision foundation models show excellent few-shot transfer abilities, but are large and slow at inference. Using knowledge…

Downscaling is essential for generating the high-resolution climate data needed for local planning, but traditional methods remain computationally demanding. Recent years have seen impressive results from AI downscaling models, particularly…

The explosive growth of complex datasets across various modalities necessitates advanced analytical tools that not only group data effectively but also provide human-understandable insights into the discovered structures. We introduce…

Medical decision-making processes can be enhanced by comprehensive biomedical knowledge bases, which require fusing knowledge graphs constructed from different sources via a uniform index system. The index system often organizes biomedical…

Large language models produce powerful text embeddings, but their causal attention mechanism restricts the flow of information from later to earlier tokens, degrading representation quality. While recent methods attempt to solve this by…

Accurate molecular imaging via high-order harmonic generation relies on comparing the harmonic emission from a molecule and an adequate reference system. However, an ideal reference atom with the same ionization properties as the molecule…

Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…

Molecules and materials are the foundation for the development of modern advanced industries such as energy storage systems and semiconductor devices. However, traditional trial-and-error methods or theoretical calculations are highly…

Despite the abundance of multi-modal data, such as image-text pairs, there has been little effort in understanding the individual entities and their different roles in the construction of these data instances. In this work, we endeavour to…

We introduce Hierarchical Transformers for Meta-Reinforcement Learning (HTrMRL), a powerful online meta-reinforcement learning approach. HTrMRL aims to address the challenge of enabling reinforcement learning agents to perform effectively…

Token representations in high-dimensional latent spaces often exhibit redundancy, limiting computational efficiency and reducing structural coherence across model layers. Hierarchical latent space folding introduces a structured…

The de novo generation of molecules with desirable properties is a critical challenge, where diffusion models are computationally intensive and autoregressive models struggle with error propagation. In this work, we introduce the Graph…

The deployment of large-scale text-to-image diffusion models on mobile devices is impeded by their substantial model size and slow inference speed. In this paper, we propose \textbf{MobileDiffusion}, a highly efficient text-to-image…

Recently, diffusion models have been used successfully to fit distributions for cross-modal data translation and multimodal data generation. However, these methods rely on extensive scaling, overlooking the inefficiency and interference…

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic…

With the rapid increase of compound databases available in medicinal and material science, there is a growing need for learning representations of molecules in a semi-supervised manner. In this paper, we propose an unsupervised hierarchical…

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations…

In light of the inherent entailment relations between images and text, hyperbolic point vector embeddings, leveraging the hierarchical modeling advantages of hyperbolic space, have been utilized for visual semantic representation learning.…

Estimating three-dimensional conformations of a molecular graph allows insight into the molecule's biological and chemical functions. Fast generation of valid conformations is thus central to molecular modeling. Recent advances in…

Generative models trained at scale can now produce text, video, and more recently, scientific data such as crystal structures. In applications of generative approaches to materials science, and in particular to crystal structures, the…