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Using tools by Large Language Models (LLMs) is a promising avenue to extend their reach beyond language or conversational settings. The number of tools can scale to thousands as they enable accessing sensory information, fetching updated…

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these…

Large Language Models (LLMs) excel in diverse areas, yet struggle with complex scientific reasoning, especially in the field of chemistry. Different from the simple chemistry tasks (e.g., molecule classification) addressed in previous…

Student modeling is central to many educational technologies as it enables predicting future learning outcomes and designing targeted instructional strategies. However, open-ended learning domains pose challenges for accurately modeling…

Malicious examples are crucial for evaluating the robustness of machine learning algorithms under attack, particularly in Industrial Control Systems (ICS). However, collecting normal and attack data in ICS environments is challenging due to…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Contemporary large language models (LLMs), such as GPT-4 and Llama, have harnessed extensive computational power and diverse text corpora to achieve remarkable proficiency in interpreting and generating domain-specific content, including…

Large language models (LLMs) offer significant potential to accelerate systematic literature reviews (SLRs), yet current approaches often rely on brittle, manually crafted prompts that compromise reliability and reproducibility. This…

Traditional benchmarking in NLP typically involves using static held-out test sets. However, this approach often results in an overestimation of performance and lacks the ability to offer comprehensive, interpretable, and dynamic…

Synthetic Data Generation (SDG), leveraging Large Language Models (LLMs), has recently been recognized and broadly adopted as an effective approach to improve the performance of smaller but more resource and compute efficient LLMs through…

With the growing demands of AI-generated content (AIGC), the need for high-quality, diverse, and scalable data has become increasingly crucial. However, collecting large-scale real-world data remains costly and time-consuming, hindering the…

Large language models (LLMs) can generate structured artifacts, but using them as dependable optimizers for scientific design requires a mechanism for iterative improvement under black-box evaluation. Here, we cast quantum circuit synthesis…

Discovering new drug molecules is a pivotal yet challenging process due to the near-infinitely large chemical space and notorious demands on time and resources. Numerous generative models have recently been introduced to accelerate the drug…

Large Language Models frequently generate outputs that appear scientifically reasonable yet violate fundamental principles--a phenomenon we characterize as the "plausibility-validity gap." This challenge proves especially acute in…

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing…

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,…

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

Mathematical reasoning remains challenging for LLMs due to complex logic and the need for precise computation. Existing methods enhance LLM reasoning by synthesizing datasets through problem rephrasing, but face issues with generation…

Large Language models (LLMs) have shown promise as generators of symbolic control policies, producing interpretable program-like representations through iterative search. However, these models are not capable of separating the functional…

As Large Language Models (LLMs) and other forms of Generative AI permeate various aspects of our lives, their application for learning and education has provided opportunities and challenges. This paper presents an investigation into the…