相关论文: SynLlama: Generating Synthesizable Molecules and T…

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…

Synthesizability remains a critical bottleneck in generative molecular design. While recent advances have addressed synthesizability in 2D graphs, extending these constraints to 3D for geometry-based conditional generation remains largely…

We investigate the usefulness of generative Large Language Models (LLMs) in generating training data for cross-encoder re-rankers in a novel direction: generating synthetic documents instead of synthetic queries. We introduce a new dataset,…

Search-based test generators are effective at producing unit tests with high coverage. However, such automatically generated tests have no meaningful test and variable names, making them hard to understand and interpret by developers. On…

Pre-trained LLMs have demonstrated substantial capabilities across a range of conventional natural language processing (NLP) tasks, such as summarization and entity recognition. In this paper, we explore the application of LLMs in the…

As large language models have shown remarkable capabilities in conversing via natural language, the question arises as to how LLMs could potentially assist chemical engineers in research and industry with domain-specific tasks. We generate…

The applications of large language models (LLMs) are promising for biomedical and healthcare research. Despite the availability of open-source LLMs trained using a wide range of biomedical data, current research on the applications of LLMs…

The collection and curation of high-quality training data is crucial for developing text classification models with superior performance, but it is often associated with significant costs and time investment. Researchers have recently…

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small…

Collecting large amounts of real-world interaction data to train general robotic policies is often prohibitively expensive, thus motivating the use of simulation data. However, existing methods for data generation have generally focused on…

Large Language Models (LLMs) can aid synthesis planning in chemistry, but standard prompting methods often yield hallucinated or outdated suggestions. We study LLM interactions with a reaction knowledge graph by casting reaction path…

Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically inaccessible molecules. To address this, we introduce…

Large Language Models (LLMs) have demonstrated their remarkable capabilities in numerous fields. This survey focuses on how LLMs empower users, regardless of their technical background, to use human languages to automatically generate…

This work introduces (1) a technique that allows large language models (LLMs) to leverage user-provided code when solving programming tasks and (2) a method to iteratively generate modular sub-functions that can aid future code generation…

Large Language Models (LLMs) have recently demonstrated remarkable performance in general tasks across various fields. However, their effectiveness within specific domains such as drug development remains challenges. To solve these…

While large language models (LLMs) bring not only performance but also complexity, recent work has started to turn LLMs into data generators rather than task inferencers, where another affordable task model is trained for efficient…

Molecule generation requires satisfying multiple chemical and biological constraints while searching a large and structured chemical space. This makes it a non-binary problem, where effective models must identify non-obvious solutions under…

Recently, program synthesis driven by large language models (LLMs) has become increasingly popular. However, program synthesis for machine learning (ML) tasks still poses significant challenges. This paper explores a novel form of program…

Large language models (LLMs) have been widely adopted for synthetic data generation, significantly reducing annotation costs. However, most existing studies treat synthesis as a set of isolated tasks and overlook a more fundamental…

The success of Large Language Models (LLMs) is inherently linked to the availability of vast, diverse, and high-quality data for training and evaluation. However, the growth rate of high-quality data is significantly outpaced by the…