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Context: The emergence of Large Language Models (LLMs) has significantly transformed Software Engineering (SE) by providing innovative methods for analyzing software repositories. Objectives: Our objective is to establish a practical…

Large language models (LLMs), trained on vast datasets, encode extensive real-world knowledge within their parameters, yet their black-box nature obscures the mechanisms and extent of this encoding. Surrogate modeling, which uses simplified…

Drug discovery is a critical task in biomedical natural language processing (NLP), yet explainable drug discovery remains underexplored. Meanwhile, large language models (LLMs) have shown remarkable abilities in natural language…

Finetuning a Large Language Model (LLM) is crucial for generating results towards specific objectives. This research delves into the realm of drug optimization and introduce a novel reinforcement learning algorithm to finetune a drug…

Understanding large-scale, complex software systems is a major challenge for developers, who spend a significant portion of their time on program comprehension. Traditional tools such as static visualizations and reverse engineering…

Algorithm design is crucial for effective problem-solving across various domains. The advent of Large Language Models (LLMs) has notably enhanced the automation and innovation within this field, offering new perspectives and promising…

There is a significant potential for coding skills to transition fully to natural language in the future. In this context, large language models (LLMs) have shown impressive natural language processing abilities to generate sophisticated…

As the application of large language models in various fields continues to expand, materials science also ushers in opportunities for AI-driven innovation. The traditional way of relying on manual search for materials science-related…

Large Language Models (LLMs) exhibit emerging in-context learning abilities through prompt engineering. The recent progress in large-scale generative models has further expanded their use in real-world language applications. However, the…

Generating diverse responses is crucial for test-time scaling of large language models (LLMs), yet standard stochastic sampling mostly yields surface-level lexical variation, limiting semantic exploration. In this paper, we propose…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

To mitigate the high inference latency stemming from autoregressive decoding in Large Language Models (LLMs), Speculative Decoding has emerged as a novel decoding paradigm for LLM inference. In each decoding step, this method first drafts…

Large Language Models (LLMs) have enabled the emergence of LLM agents, systems capable of pursuing under-specified goals and adapting after deployment. Evaluating such agents is challenging because their behavior is open ended,…

Recent advancements in large language models (LLMs) have enhanced natural-language reasoning. However, their limited parametric memory and susceptibility to hallucination present persistent challenges for tasks requiring accurate,…

Large language models (LLMs) hold considerable potential for advancing scientific discovery, yet systematic assessment of their dynamic reasoning in real-world research remains limited. Current scientific evaluation benchmarks predominantly…

While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…

Most efforts to improve the reasoning capabilities of large language models (LLMs) involve either scaling the number of parameters and the size of training data, or scaling inference computation by letting models generate complex chains of…

The objective of drug discovery is to identify chemical compounds that possess specific pharmaceutical properties toward a binding target. Existing large language models (LLMS) can achieve high token matching scores in terms of likelihood…

Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…