相关论文: Language Models Enable Data-Augmented Synthesis Pl…

Considering query variance in information retrieval (IR) experiments is beneficial for retrieval effectiveness. Especially ranking ensembles based on different topically related queries retrieve better results than rankings based on a…

Retrosynthesis planning, essential in organic synthesis and drug discovery, has greatly benefited from recent AI-driven advancements. Nevertheless, existing methods frequently face limitations in both applicability and explainability.…

General-purpose Large Language Models (LLMs) are frequently fine-tuned through supervised fine-tuning (SFT) to enhance performance in specific domains. Better results can be achieved by distilling the chain-of-thought of a larger model at…

Chemistry plays a crucial role in many domains, such as drug discovery and material science. While large language models (LLMs) such as GPT-4 exhibit remarkable capabilities on natural language processing tasks, existing research indicates…

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 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) 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…

Materials synthesis procedures are predominantly documented as narrative text in protocols and lab notebooks, rendering them inaccessible to conventional structured data optimization. This language-native nature poses a critical challenge…

Pre-trained Large Language Models (LLMs) are beginning to dominate the discourse around automatic code generation with natural language specifications. In contrast, the best-performing synthesizers in the domain of formal synthesis with…

Accurate and comprehensive material databases extracted from research papers are crucial for materials science and engineering, but their development requires significant human effort. With large language models (LLMs) transforming the way…

There is an intuitive analogy of an organic chemist's understanding of a compound and a language speaker's understanding of a word. Consequently, it is possible to introduce the basic concepts and analyze potential impacts of linguistic…

This paper addresses the challenges of efficiently fine-tuning large language models (LLMs) by exploring data efficiency and hyperparameter optimization. We investigate the minimum data required for effective fine-tuning and propose a novel…

Given the increasing use of synthetic data in language model (LM) post-training, an LM's ability to generate high-quality data has become nearly as crucial as its ability to solve problems directly. While prior works have focused on…

Several decision problems that are encountered in various business domains can be modeled as mathematical programs, i.e. optimization problems. The process of conducting such modeling often requires the involvement of experts trained in…

Large language models (LLMs) suffer from catastrophic forgetting during continual learning. Conventional rehearsal-based methods rely on previous training data to retain the model's ability, which may not be feasible in real-world…

Fine-tuning large language models on new data improves task performance but degrades capabilities learned during pretraining, a phenomenon known as catastrophic forgetting. Existing methods mitigate this by modifying the fine-tuning…

Large language models (LLMs) are increasingly embedded in AI-based tutoring systems. Can they faithfully model novice reasoning and metacognitive judgments? Existing evaluations emphasize problem-solving accuracy, overlooking the fragmented…

Specialized reasoning language models (RLMs) have demonstrated that scaling test-time computation through detailed reasoning traces significantly enhances performance. Although these traces effectively facilitate knowledge distillation into…

In this paper, we address the challenge of recipe personalization through ingredient substitution. We make use of Large Language Models (LLMs) to build an ingredient substitution system designed to predict plausible substitute ingredients…

In this work we introduce an open-ended question benchmark, ALDbench, to evaluate the performance of large language models (LLMs) in materials synthesis, and in particular in the field of atomic layer deposition, a thin film growth…