相关论文: A Large Encoder-Decoder Family of Foundation Model…

Foundation models or pre-trained models have substantially improved the performance of various language, vision, and vision-language understanding tasks. However, existing foundation models can only perform the best in one type of tasks,…

To advance foundation Large Language Models (LLMs) for combustion science, this study presents the first end-to-end framework for developing domain-specialized models for the combustion community. The framework comprises an AI-ready…

Large language models (LLMs) have demonstrated remarkable capabilities across various tasks. However, their widespread application is hindered by the resource-intensive decoding process. To address this challenge, current approaches have…

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative…

A prior-informed large language model (LLM) driven multi-task learning framework is proposed for the unified description of multiple nuclear observables. By fine-tuning the pre-trained DeepSeek-R1-1.5B model with Low-Rank Adaptation (LoRA),…

Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer…

The molecular large language models have garnered widespread attention due to their promising potential on molecular applications. However, current molecular large language models face significant limitations in understanding molecules due…

Deep learning models have become fundamental tools in drug design. In particular, large language models trained on biochemical sequences learn feature vectors that guide drug discovery through virtual screening. However, such models do not…

Understanding the latent space geometry of large language models (LLMs) is key to interpreting their behavior and improving alignment. Yet it remains unclear to what extent LLMs linearly organize representations related to semantic…

Large language models (LLMs) are a class of artificial intelligence models based on deep learning, which have great performance in various tasks, especially in natural language processing (NLP). Large language models typically consist of…

Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…

Large language models have emerged as transformative tools in molecular science, demonstrating remarkable potential in molecular property prediction and de novo molecular design. However, their application to spectroscopy remains notably…

We propose a method to teach multiple large language models (LLM) to collaborate by interleaving their generations at the token level. We model the decision of which LLM generates the next token as a latent variable. By optimizing the…

This study demonstrates that generative large language models can be utilized in a more flexible manner for DNA sequence analysis and classification tasks compared to traditional transformer encoder-based models. While recent encoder-based…

The simplified molecular-input line-entry system (SMILES) is the most popular representation of chemical compounds. Therefore, many SMILES-based molecular property prediction models have been developed. In particular, transformer-based…

Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due…

In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior performance in various applications and augmenting the…

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks,…

Language models for molecular design have scaled to hundreds of millions of parameters, yet how they learn chemical grammar is poorly understood. We train SMolLM, a 53K-parameter weight-shared transformer, to generate novel SMILES with 95%…

Representation learning for text via pretraining a language model on a large corpus has become a standard starting point for building NLP systems. This approach stands in contrast to autoencoders, also trained on raw text, but with the…