15 accepted papers
Large Language Models (LLMs) achieve remarkable success, but their massive parameter counts present significant deployment challenges. Post-training tensor decomposition offers a promising, data-free compression strategy by exploiting structural redundancies within the model weights. However, existi…
The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic and spectrometric data—termed Spectroscopy Machine Learning (SpectraML)—remains relatively underexplored. Modern spectros
Training Graph Neural Networks (GNNs) often relies on repeated, irregular, and expensive message-passing operations over all nodes (e.g., $N$), leading to high computational overhead. To alleviate this inefficiency, we revisit the GNNs training from a spectral perspective. In many real-world graphs,…
Large Language Models (LLMs) have shown significant problem-solving capabilities across predictive and generative tasks in chemistry. However, their proficiency in multi-step chemical reasoning remains underexplored. We introduce a new challenge: molecular structure elucidation, which involves de…
Collaborative filtering (CF) has exhibited prominent results for recommender systems and been broadly utilized for real-world applications. A branch of research enhances CF methods by message passing (MP) used in graph neural networks, due to its strong capabilities of extracting knowledge from grap…
Message Passing Neural Networks (MPNNs) have emerged as the {\em de facto} standard in graph representation learning. However, when it comes to link prediction, they are not always superior to simple heuristics such as Common Neighbor (CN). This discrepancy stems from a fundamental limitation: while…
Graph neural networks (GNNs) have shown remarkable performance on diverse graph mining tasks. While sharing the same message passing framework, our study shows that different GNNs learn distinct knowledge from the same graph. This implies potential performance improvement by distilling the complemen…
Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top of which the downstream tasks (e.g., property prediction) can…
While Graph Neural Networks (GNNs) have demonstrated their efficacy in dealing with non-Euclidean structural data, they are difficult to be deployed in real applications due to the scalability constraint imposed by the multi-hop data dependency. Existing methods attempt to address this scalability i…
Graph neural networks (GNNs) are prominent in the graph machine learning domain, owing to their strong performance across various tasks. A recent focal area is the space of graph self-supervised learning (SSL), which aims to derive useful node representations without labeled data. Notably, many stat…
Graph Neural Networks (GNNs) have shown exceptional performance in the task of link prediction. Despite their effectiveness, the high latency brought by non-trivial neighborhood data dependency limits GNNs in practical deployments. Conversely, the known efficient MLPs are much less effective than GN…
Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper, ra…
Learning effective recipe representations is essential in food studies. Unlike what has been developed for image-based recipe retrieval or learning structural text embeddings, the combined effect of multi-modal information (i.e., recipe images, text, and relation data) receives less attention. In th…
Recipe recommendation systems play an essential role in helping people decide what to eat. Existing recipe recommendation systems typically focused on content-based or collaborative filtering approaches, ignoring the higher-order collaborative signal such as relational structure information among us…
Generating paragraphs of diverse contents is important in many applications. Existing generation models produce similar contents from homogenized contexts due to the fixed left-to-right sentence order. Our idea is permuting the sentence orders to improve the content diversity of multi-sentence parag…