相关论文: Conditional Chemical Language Models are Versatile…

The remarkable ability of Large Language Models (LLMs) to understand and follow instructions has sometimes been limited by their in-context learning (ICL) performance in low-resource languages. To address this, we introduce a novel approach…

General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks. Simply increasing model size or introducing reasoning…

The safe deployment of large language models (LLMs) in high-stakes fields like biomedicine, requires them to be able to reason about cause and effect. We investigate this ability by testing 13 open-source LLMs on a fundamental task:…

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…

With the widespread adoption of pre-trained Large Language Models (LLM), there exists a high demand for task-specific test sets to benchmark their performance in domains such as healthcare and biomedicine. However, the cost of labeling test…

Generative machine learning models for exploring chemical space have shown immense promise, but many molecules they generate are too difficult to synthesize, making them impractical for further investigation or development. In this work, we…

Molecule generation requires satisfying multiple chemical and biological constraints while searching a large and structured chemical space. This makes it a non-binary problem, where effective models must identify non-obvious solutions under…

CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery…

Large language models (LLMs), including zero-shot and few-shot paradigms, have shown promising capabilities in clinical text generation. However, real-world applications face two key challenges: (1) patient data is highly unstructured,…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

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) are in the ascendancy for research in drug discovery, offering unprecedented opportunities to reshape drug research by accelerating hypothesis generation, optimizing candidate prioritization, and enabling more…

Causal reasoning capabilities are essential for large language models (LLMs) in a wide range of applications, such as education and healthcare. But there is still a lack of benchmarks for a better understanding of such capabilities. Current…

The advancement and extensive application of large language models (LLMs) have been remarkable, including their use in scientific research assistance. However, these models often generate scientifically incorrect or unsafe responses, and in…

Causal reasoning is viewed as crucial for achieving human-level machine intelligence. Recent advances in language models have expanded the horizons of artificial intelligence across various domains, sparking inquiries into their potential…

As the cost of pretraining large language models grows, there is continued interest in strategies to improve learning efficiency during this core training stage. Motivated by cognitive development, where humans gradually build knowledge as…

Selecting a sample generation scheme from multiple prompt-based generative models, including large language models (LLMs) and prompt-guided image and video generation models, is typically addressed by choosing the model that maximizes an…

Large Language Models (LLMs), with their remarkable ability to tackle challenging and unseen reasoning problems, hold immense potential for tabular learning, that is vital for many real-world applications. In this paper, we propose a novel…

Recent years have witnessed a significant increase in the performance of Vision and Language tasks. Foundational Vision-Language Models (VLMs), such as CLIP, have been leveraged in multiple settings and demonstrated remarkable performance…

Large-language models (LLMs) and agentic systems present exciting opportunities to accelerate drug discovery. In this study, we examine the modularity of LLM-based agentic systems for drug discovery, i.e., whether parts of the system such…