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With the advancement of large language models (LLMs), an increasing number of student models have leveraged LLMs to analyze textual artifacts generated by students to understand and evaluate their learning. These student models typically…

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Large language models (LLMs) continue to face challenges in reliably solving reasoning tasks, particularly those that require precise rule following, as often found in mathematical reasoning. This paper introduces a novel neurosymbolic…

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Large Language Models (LLMs) have made great strides in areas such as language processing and computer vision. Despite the emergence of diverse techniques to improve few-shot learning capacity, current LLMs fall short in handling the…

Large language models (LLMs) are increasingly deployed on complex reasoning tasks, yet little is known about their ability to internally evaluate problem difficulty, which is an essential capability for adaptive reasoning and efficient…

The black-box nature of Large Language Models necessitates novel evaluation frameworks that transcend surface-level performance metrics. This study investigates the internal neural representations of cognitive complexity using Bloom's…

Despite the increasing prevalence of large language models (LLMs), we still have a limited understanding of how their representational spaces are structured. This limits our ability to interpret how and what they learn or relate them to…

Large language models (LLMs) have revolutionized the field of AI, demonstrating unprecedented capacity across various tasks. However, the inference process for LLMs comes with significant computational costs. In this paper, we propose an…

Molecular dynamics (MD) is a powerful approach for modelling molecular systems, but it remains computationally intensive on spatial and time scales of many macromolecular systems of biological interest. To explore the opportunities offered…

Effective query-item relevance modeling is pivotal for enhancing user experience and safeguarding user satisfaction in e-commerce search systems. Recently, benefiting from the vast inherent knowledge, Large Language Model (LLM) approach…

Large Language models (LLMs) have emerged as powerful tools for addressing challenges across diverse domains. Notably, recent studies have demonstrated that large language models significantly enhance the efficiency of biomolecular analysis…

We present MeshLLM, a novel framework that leverages large language models (LLMs) to understand and generate text-serialized 3D meshes. Our approach addresses key limitations in existing methods, including the limited dataset scale when…

Large language models (LLMs) acquire knowledge across diverse domains such as science, history, and geography encountered during generative pre-training. However, due to their stochasticity, it is difficult to predict what LLMs have…

While large language models (LLMs) have demonstrated strong capability in structured prediction tasks such as semantic parsing, few amounts of research have explored the underlying mechanisms of their success. Our work studies different…

Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods mostly rely on general-purpose prompting, which lacks…

Large Language Models (LLMs) are known for their expensive and time-consuming training. Thus, oftentimes, LLMs are fine-tuned to address a specific task, given the pretrained weights of a pre-trained LLM considered a foundation model. In…

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…

Large Language Models (LLMs) demonstrate exceptional reasoning abilities, enabling strong generalization across diverse tasks such as commonsense reasoning and instruction following. However, as LLMs scale, inference costs become…

Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…