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

In biological tasks, data is rarely plentiful as it is generated from hard-to-gather measurements. Therefore, pre-training foundation models on large quantities of available data and then transfer to low-data downstream tasks is a promising…

Despite the extensive success of pretrained language models as encoders for building NLP systems, they haven't seen prominence as decoders for sequence generation tasks. We explore the question of whether these models can be adapted to be…

Multimodal scientific reasoning remains a significant challenge for large language models (LLMs), particularly in chemistry, where problem-solving relies on symbolic diagrams, molecular structures, and structured visual data. Here, we…

Subword tokenization is an essential part of modern large language models (LLMs), yet its specific contributions to training efficiency and model performance remain poorly understood. In this work, we decouple the effects of subword…

Extracting sentence embeddings from large language models (LLMs) is a promising direction, as LLMs have demonstrated stronger semantic understanding capabilities. Previous studies typically focus on prompt engineering to elicit sentence…

Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task. Large Language Models (LLMs) have recently demonstrated remarkable…

Applications of machine learning in chemistry are often limited by the scarcity and expense of labeled data, restricting traditional supervised methods. In this work, we introduce a framework for molecular reasoning using general-purpose…

Large protein language models are adept at capturing the underlying evolutionary information in primary structures, offering significant practical value for protein engineering. Compared to natural language models, protein amino acid…

Modern large language models (LLMs) excel at tasks that require storing and retrieving knowledge, such as factual recall and question answering. Transformers are central to this capability because they can encode information during training…

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…

Deep learning has significantly advanced molecular modeling and design, enabling efficient understanding and discovery of novel molecules. In particular, large language models (LLMs) introduce a fresh research paradigm to tackle scientific…

Large pretrained language models (LMs) have become the central building block of many NLP applications. Training these models requires ever more computational resources and most of the existing models are trained on English text only. It is…

Structured data, prevalent in tables, databases, and knowledge graphs, poses a significant challenge in its representation. With the advent of large language models (LLMs), there has been a shift towards linearization-based methods, which…

Chemical Language Models (CLMs) pre-trained on large scale molecular data are widely used for molecular property prediction. However, the common belief that increasing training resources such as model size, dataset size, and training…

Rapid developments of AI tools are expected to offer unprecedented assistance to the research of natural science including chemistry. However, neither existing unimodal task-specific specialist models nor emerging general large multimodal…

AI for drug discovery has been a research hotspot in recent years, and SMILES-based language models has been increasingly applied in drug molecular design. However, no work has explored whether and how language models understand the…

We propose a novel use of Large Language Models (LLMs) as unsupervised anomaly detectors in particle physics. Using lightweight LLM-like networks with encoder-based architectures trained to reconstruct background events via masked-token…

Pre-trained transformer language models on large unlabeled corpus have produced state-of-the-art results in natural language processing, organic molecule design, and protein sequence generation. However, no such models have been applied to…

Large language models are trained with tokenizers, and the resulting token distribution is highly imbalanced: a few words dominate the stream while most occur rarely. Recent practice favors ever-larger vocabularies, but it is unclear where…

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.…