PharmAgents: Building a Virtual Pharma with Large Language Model Agents

The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional drug development--especially for small molecule therapeutics--is a highly complex, resource-intensive, and time-consuming process that requires multidisciplinary collaboration. Recent breakthroughs in artificial intelligence (AI), particularly the rise of large language models (LLMs), present a transformative opportunity to streamline and accelerate this process. In this paper, we introduce PharmAgents, a virtual pharmaceutical ecosystem driven by LLM-based multi-agent collaboration. PharmAgents simulates the full drug discovery workflow--from target discovery to preclinical evaluation--by integrating explainable, LLM-driven agents equipped with specialized machine learning models and computational tools. Through structured knowledge exchange and automated optimization, PharmAgents identifies potential therapeutic targets, discovers promising lead compounds, enhances binding affinity and key molecular properties, and performs in silico analyses of toxicity and synthetic feasibility. Additionally, the system supports interpretability, agent interaction, and self-evolvement, enabling it to refine future drug designs based on prior experience. By showcasing the potential of LLM-powered multi-agent systems in drug discovery, this work establishes a new paradigm for autonomous, explainable, and scalable pharmaceutical research, with future extensions toward comprehensive drug lifecycle management.

Multi-dimension unified Swin Transformer for 3D Lesion Segmentation in Multiple Anatomical Locations

In oncology research, accurate 3D segmentation of lesions from CT scans is essential for the modeling of lesion growth kinetics. However, following the RECIST criteria, radiologists routinely only delineate each lesion on the axial slice showing the largest transverse area, and delineate a small number of lesions in 3D for research purposes. As a result, we have plenty of unlabeled 3D volumes and labeled 2D images, and scarce labeled 3D volumes, which makes training a deep-learning 3D segmentation model a challenging task. In this work, we propose a novel model, denoted a multi-dimension unified Swin transformer (MDU-ST), for 3D lesion segmentation. The MDU-ST consists of a Shifted-window transformer (Swin-transformer) encoder and a convolutional neural network (CNN) decoder, allowing it to adapt to 2D and 3D inputs and learn the corresponding semantic information in the same encoder. Based on this model, we introduce a three-stage framework: 1) leveraging large amount of unlabeled 3D lesion volumes through self-supervised pretext tasks to learn the underlying pattern of lesion anatomy in the Swin-transformer encoder; 2) fine-tune the Swin-transformer encoder to perform 2D lesion segmentation with 2D RECIST slices to learn slice-level segmentation information; 3) further fine-tune the Swin-transformer encoder to perform 3D lesion segmentation with labeled 3D volumes. The network's performance is evaluated by the Dice similarity coefficient (DSC) and Hausdorff distance (HD) using an internal 3D lesion dataset with 593 lesions extracted from multiple anatomical locations. The proposed MDU-ST demonstrates significant improvement over the competing models. The proposed method can be used to conduct automated 3D lesion segmentation to assist radiomics and tumor growth modeling studies. This paper has been accepted by the IEEE International Symposium on Biomedical Imaging (ISBI) 2023.