相关论文: Chemical Language Model Linker: blending text and …

Large language models (LLMs) are changing the way researchers interact with code and data in scientific computing. While their ability to generate general-purpose code is well established, their effectiveness in producing scientifically…

Complementing natural language (NL) requirements with graphical models can improve stakeholders' communication and provide directions for system design. However, creating models from requirements involves manual effort. The advent of…

Current molecular generative models primarily focus on improving drug-target binding affinity and specificity, often neglecting the system-level phenotypic effects elicited by compounds. Transcriptional profiles, as molecule-level readouts…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Most current molecular language models transfer the masked language model or image-text generation model from natural language processing to molecular field. However, molecules are not solely characterized by atom/bond symbols; they…

Building causal graphs can be a laborious process. To ensure all relevant causal pathways have been captured, researchers often have to discuss with clinicians and experts while also reviewing extensive relevant medical literature. By…

Proteins are essential macromolecules defined by their amino acid sequences, which determine their three-dimensional structures and, consequently, their functions in all living organisms. Therefore, generative protein modeling necessitates…

This document presents some early explorations of applying Softly Masked Language Modelling (SMLM) to symbolic music generation. SMLM can be seen as a generalisation of masked language modelling (MLM), where instead of each element of the…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

A plethora of protein language models have been released in recent years. Yet comparatively little work has addressed how to best sample from them to optimize desired biological properties. We fill this gap by proposing a flexible,…

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…

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional…

Recent research has explored using Large Language Models for recommendation tasks by transforming user interaction histories and item metadata into text prompts, then having the LLM produce rankings or recommendations. A promising approach…

Medical report generation from imaging data remains a challenging task in clinical practice. While large language models (LLMs) show great promise in addressing this challenge, their effective integration with medical imaging data still…

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…

Large Language Models (LLMs) enable a new form of digital experimentation where treatments combine human and model-generated content in increasingly sophisticated ways. The main methodological challenge in this setting is representing these…

Chemical language models (CLMs) have emerged as promising competitors to popular classical machine learning models for molecular property prediction (MPP) tasks. However, an increasing number of studies have reported inconsistent and…

Pre-trained LLMs have demonstrated substantial capabilities across a range of conventional natural language processing (NLP) tasks, such as summarization and entity recognition. In this paper, we explore the application of LLMs in the…

With the advent of Large Language Models (LLMs), generating rule-based data for real-world applications has become more accessible. Due to the inherent ambiguity of natural language and the complexity of rule sets, especially in long…

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling…