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Reinforcement fine-tuning played an instrumental role in enhancing the instruction-following and reasoning abilities of large language models. In this work, we employ reinforcement fine-tuning for materials design, in which discriminative…

The integration of artificial intelligence into various domains is rapidly increasing, with Large Language Models (LLMs) becoming more prevalent in numerous applications. This work is included in an overall project which aims to train an…

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…

In recent years, pre-trained large language models (LLMs) have demonstrated remarkable efficiency in achieving an inference-time few-shot learning capability known as in-context learning. However, existing literature has highlighted the…

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,…

We investigate how large language models (LLMs) fail when tabular data in an otherwise canonical representation is subjected to semantic and structural distortions. Our findings reveal that LLMs lack an inherent ability to detect and…

New Nd-Fe-B crystal structures can be formed via the elemental substitution of LATX host structures, including lanthanides LA, transition metals T, and light elements X as B, C, N, and O. The 5967 samples of ternary LATX materials that are…

Large language models (LLMs) are increasingly used as decision-support tools in data-constrained scientific workflows, where correctness and validity are critical. However, evaluation practices often emphasize stability or reproducibility…

Large-scale language models (LMs) pretrained on massive corpora of text, such as GPT-2, are powerful open-domain text generators. However, as our systematic examination reveals, it is still challenging for such models to generate coherent…

Large language models (LLMs) have achieved remarkable performance in various evaluation benchmarks. However, concerns are raised about potential data contamination in their considerable volume of training corpus. Moreover, the static nature…

Large language models (LLMs) are increasingly applied to materials science. However, the relationship between prediction accuracy, input representation, and model scale remains unclear, and reliable methods for assessing prediction…

Text-conditioned image generation models have recently shown immense qualitative success using denoising diffusion processes. However, unlike discriminative vision-and-language models, it is a non-trivial task to subject these…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Large language models (LLMs) are a promising venue for natural language understanding and generation. However, current LLMs are far from reliable: they are prone to generating non-factual information and, more crucially, to contradicting…

Large language models (LLMs) demonstrate strong performance as text embedding models when finetuned with supervised contrastive training. However, their large size balloons inference time and memory requirements. In this paper, we show that…

Large Language Models (LLMs) have reshaped natural language processing with their impressive capabilities. However, their ever-increasing size has raised concerns about their effective deployment and the need for LLM compression. This study…

The synthesis of inductive loop invariants is a critical bottleneck in automated program verification. While Large Language Models (LLMs) show promise in mitigating this issue, they often fail on hard instances, generating invariants that…

Large Language Models (LLMs) increasingly serve as autonomous reasoning agents in decision support, scientific problem-solving, and multi-agent coordination systems. However, deploying LLM agents in consequential applications requires…

Despite their success in many natural language tasks, solving math problems remains a significant challenge for large language models (LLMs). A large gap exists between LLMs' pass-at-one and pass-at-N performance in solving math problems,…

Natural language to code generation is an important application area of LLMs and has received wide attention from the community. The majority of relevant studies have exclusively concentrated on increasing the quantity and functional…