相关论文: Curriculum-Augmented GFlowNets For mRNA Sequence G…

Fine-grained visual categorization (FGVC) is challenging due in part to the fact that it is often difficult to acquire an enough number of training samples. To employ large models for FGVC without suffering from overfitting, existing…

Recent developments in quantum computing and machine learning have propelled the interdisciplinary study of quantum machine learning. Sequential modeling is an important task with high scientific and commercial value. Existing VQC or…

Traditional Feed-Forward Neural Networks (FFNN) and one-dimensional Convolutional Neural Networks (1D CNN) often encounter difficulties when dealing with long, columnar datasets that contain numerous features. The challenge arises from two…

Graph Neural Networks (GNNs) play a crucial role in various fields. However, most existing deep graph learning frameworks assume pre-stored static graphs and do not support training on graph streams. In contrast, many real-world graphs are…

AI-Generated Content (AIGC) has recently gained a surge in popularity, powered by its high efficiency and consistency in production, and its capability of being customized and diversified. The cross-modality nature of the representation…

Graph neural networks (GNNs) have recently exploded in popularity thanks to their broad applicability to ubiquitous graph-related problems such as quantum chemistry, drug discovery, and high energy physics. However, meeting demand for novel…

Quantum machine learning, focusing on quantum neural networks (QNNs), remains a vastly uncharted field of study. Current QNN models primarily employ variational circuits on an ansatz or a quantum feature map, often requiring multiple…

Flow matching casts sample generation as learning a continuous-time velocity field that transports noise to data. Existing flow matching networks typically predict each point's velocity independently, considering only its location and time…

A key performance bottleneck when training graph neural network (GNN) models on large, real-world graphs is loading node features onto a GPU. Due to limited GPU memory, expensive data movement is necessary to facilitate the storage of these…

Generating molecules with desired chemical properties presents a critical challenge in fields such as chemical synthesis and drug discovery. Recent advancements in artificial intelligence (AI) and deep learning have significantly…

Neural approaches to sequence labeling often use a Conditional Random Field (CRF) to model their output dependencies, while Recurrent Neural Networks (RNN) are used for the same purpose in other tasks. We set out to establish RNNs as an…

The challenge of discovering new molecules with desired properties is crucial in domains like drug discovery and material design. Recent advances in deep learning-based generative methods have shown promise but face the issue of sample…

Recent work has shown that convolutional neural networks (CNNs) can be used to estimate optical flow with high quality and fast runtime. This makes them preferable for real-world applications. However, such networks require very large…

Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing…

Molecular property prediction (e.g., energy) is an essential problem in chemistry and biology. Unfortunately, many supervised learning methods usually suffer from the problem of scarce labeled molecules in the chemical space, where such…

To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…

Recurrent neural networks (RNNs) are a widely used deep architecture for sequence modeling, generation, and prediction. Despite success in applications such as machine translation and voice recognition, these stateful models have several…

While Generative AI has demonstrated strong potential and versatility in content generation, its application to educational contexts presents several challenges. Models often fail to align with curriculum standards and maintain…

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different…

We propose a unified deep learning framework for the generation and analysis of driving scenario trajectories, and validate its effectiveness in a principled way. To model and generate scenarios of trajectories with different lengths, we…