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Large language models (LLMs) are increasingly used to complete complex tasks by selecting and coordinating external tools across multiple steps. This requires aligning tool choices with subtask intent while satisfying directional execution…

Enhancing accurate molecular property prediction relies on effective and proficient representation learning. It is crucial to incorporate diverse molecular relationships characterized by multi-similarity (self-similarity and relative…

Recent advances in large language and vision-language models have enabled zero-shot inference, allowing models to solve new tasks without task-specific training. Various adaptation techniques such as prompt engineering, In-Context Learning…

The task of zero-shot learning (ZSL) requires correctly predicting the label of samples from classes which were unseen at training time. This is achieved by leveraging side information about class labels, such as label attributes or word…

Graphs can model complex relationships between objects, enabling a myriad of Web applications such as online page/article classification and social recommendation. While graph neural networks(GNNs) have emerged as a powerful tool for graph…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

The study of molecule-target interaction is quite important for drug discovery in terms of target identification, hit identification, pathway study, drug-drug interaction, etc. Most existing methodologies utilize either biomedical network…

With the development of foundation models such as large language models, zero-shot transfer learning has become increasingly significant. This is highlighted by the generative capabilities of NLP models like GPT-4, and the retrieval-based…

The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning models like graph neural networks (GNNs), have shown…

Recent efforts leverage Large Language Models (LLMs) for modeling text-attributed graph structures in node classification tasks. These approaches describe graph structures for LLMs to understand or aggregate LLM-generated textual attribute…

While Large Language Models (LLMs) have shown exceptional generalization capabilities, their ability to process graph data, such as molecular structures, remains limited. To bridge this gap, this paper proposes Graph2Token, an efficient…

Consider the following problem: given a few demonstrations of a task across a few different objects, how can a robot learn to perform that same task on new, previously unseen objects? This is challenging because the large variety of objects…

Pre-trained language models (PLMs) are widely used to derive semantic representations from item metadata in recommendation and search. In sequential recommendation, PLMs enhance ID-based embeddings through textual metadata, while in product…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

Vision Language Models (VLMs) have been successful at many chart comprehension tasks that require attending to both the images of charts and their accompanying textual descriptions. However, it is not well established how VLM performance…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

The dominant graph neural networks (GNNs) over-rely on the graph links, several serious performance problems with which have been witnessed already, e.g., suspended animation problem and over-smoothing problem. What's more, the inherently…

Given multiple videos of the same task, procedure learning addresses identifying the key-steps and determining their order to perform the task. For this purpose, existing approaches use the signal generated from a pair of videos. This makes…

Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The framework mol-infer is primarily based on using mixed integer…