相关论文: Translation between Molecules and Natural Language

Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to chemical language representation learning,…

Recent advancements in biological research leverage the integration of molecules, proteins, and natural language to enhance drug discovery. However, current models exhibit several limitations, such as the generation of invalid molecular…

Large language models (LLMs) are widely applied in various natural language processing tasks such as question answering and machine translation. However, due to the lack of labeled data and the difficulty of manual annotation for…

Multilingual sequence-to-sequence models perform poorly with increased language coverage and fail to consistently generate text in the correct target language in few-shot settings. To address these challenges, we propose mmT5, a modular…

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential…

Image captioning model is a cross-modality knowledge discovery task, which targets at automatically describing an image with an informative and coherent sentence. To generate the captions, the previous encoder-decoder frameworks directly…

Unsupervised cross-lingual pretraining has achieved strong results in neural machine translation (NMT), by drastically reducing the need for large parallel data. Most approaches adapt masked-language modeling (MLM) to sequence-to-sequence…

Molecules play a crucial role in biomedical research and discovery, particularly in the field of small molecule drug development. Given the rapid advancements in large language models, especially the recent emergence of reasoning models, it…

Deep generative models of molecules have grown immensely in popularity, trained on relevant datasets, these models are used to search through chemical space. The downstream utility of generative models for the inverse design of novel…

Pretrained language models have been shown to be effective in many software-related generation tasks; however, they are not well-suited for editing tasks as they are not designed to reason about edits. To address this, we propose a novel…

Neural networks have recently achieved human-level performance on various challenging natural language processing (NLP) tasks, but it is notoriously difficult to understand why a neural network produced a particular prediction. In this…

Pretrained character-level and byte-level language models have been shown to be competitive with popular subword models across a range of Natural Language Processing (NLP) tasks. However, there has been little research on their…

Generating natural language requires conveying content in an appropriate style. We explore two related tasks on generating text of varying formality: monolingual formality transfer and formality-sensitive machine translation. We propose to…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Recent advancements in biology and chemistry have leveraged multi-modal learning, integrating molecules and their natural language descriptions to enhance drug discovery. However, current pre-training frameworks are limited to two…

Morphology is a crucial factor for multilingual language modeling as it poses direct challenges for tokenization. Here, we seek to understand how tokenization influences the morphological knowledge encoded in multilingual language models.…

While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a…

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

We apply a Transformer architecture, specifically BERT, to learn flexible and high quality molecular representations for drug discovery problems. We study the impact of using different combinations of self-supervised tasks for pre-training,…

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge…