arXiv subjects

Yingzhou Lu

Publications and source records attributed to Yingzhou Lu.

23 records · Page 2Linked to original sources

arXiv2024

Protein-Mamba: Biological Mamba Models for Protein Function Prediction

Protein function prediction is a pivotal task in drug discovery, significantly impacting the development of effective and safe therapeutics. Traditional machine learning models often struggle with the complexity and variability inherent in predicting protein functions, necessitating more sophisticated approaches. In this work, we introduce Protein-Mamba, a novel two-stage model that leverages both self-supervised learning and fine-tuning to improve protein function prediction. The pre-training stage allows the model to capture general chemical structures and relationships from large, unlabeled datasets, while the fine-tuning stage refines these insights using specific labeled datasets, resulting in superior prediction performance. Our extensive experiments demonstrate that Protein-Mamba achieves competitive performance, compared with a couple of state-of-the-art methods across a range of protein function datasets. This model's ability to effectively utilize both unlabeled and labeled data highlights the potential of self-supervised learning in advancing protein function prediction and offers a promising direction for future research in drug discovery.

cs.LG↗

arXiv2024

DrugCLIP: Contrastive Drug-Disease Interaction For Drug Repurposing

Bringing a novel drug from the original idea to market typically requires more than ten years and billions of dollars. To alleviate the heavy burden, a natural idea is to reuse the approved drug to treat new diseases. The process is also known as drug repurposing or drug repositioning. Machine learning methods exhibited huge potential in automating drug repurposing. However, it still encounter some challenges, such as lack of labels and multimodal feature representation. To address these issues, we design DrugCLIP, a cutting-edge contrastive learning method, to learn drug and disease's interaction without negative labels. Additionally, we have curated a drug repurposing dataset based on real-world clinical trial records. Thorough empirical studies are conducted to validate the effectiveness of the proposed DrugCLIP method.

cs.LG↗

arXiv2024

TWIN-GPT: Digital Twins for Clinical Trials via Large Language Model

Clinical trials are indispensable for medical research and the development of new treatments. However, clinical trials often involve thousands of participants and can span several years to complete, with a high probability of failure during the process. Recently, there has been a burgeoning interest in virtual clinical trials, which simulate real-world scenarios and hold the potential to significantly enhance patient safety, expedite development, reduce costs, and contribute to the broader scientific knowledge in healthcare. Existing research often focuses on leveraging electronic health records (EHRs) to support clinical trial outcome prediction. Yet, trained with limited clinical trial outcome data, existing approaches frequently struggle to perform accurate predictions. Some research has attempted to generate EHRs to augment model development but has fallen short in personalizing the generation for individual patient profiles. Recently, the emergence of large language models has illuminated new possibilities, as their embedded comprehensive clinical knowledge has proven beneficial in addressing medical issues. In this paper, we propose a large language model-based digital twin creation approach, called TWIN-GPT. TWIN-GPT can establish cross-dataset associations of medical information given limited data, generating unique personalized digital twins for different patients, thereby preserving individual patient characteristics. Comprehensive experiments show that using digital twins created by TWIN-GPT can boost the clinical trial outcome prediction, exceeding various previous prediction approaches.

cs.LG↗

arXiv2024

Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?

Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. While existing works have typically focused on comparing models within a single algorithmic category, cross-algorithm comparisons remain scarce. In this paper, to fill the gap, we establish a benchmark to evaluate the performance of sixteen models across these different algorithmic foundations by assessing the pharmaceutical properties of the generated molecules and their docking affinities with specified target proteins. We highlight the unique advantages of each algorithmic approach and offer recommendations for the design of future SBDD models. We emphasize that 1D/2D ligand-centric drug design methods can be used in SBDD by treating the docking function as a black-box oracle, which is typically neglected. The empirical results show that 1D/2D methods achieve competitive performance compared with 3D-based methods that use the 3D structure of the target protein explicitly. Also, AutoGrow4, a 2D molecular graph-based genetic algorithm, dominates SBDD in terms of optimization ability. The relevant code is available in https://github.com/zkysfls/2024-sbdd-benchmark.

cs.LG↗

arXiv2023

Deep Learning based Multi-Label Image Classification of Protest Activities

With the rise of internet technology amidst increasing rates of urbanization, sharing information has never been easier thanks to globally-adopted platforms for digital communication. The resulting output of massive amounts of user-generated data can be used to enhance our understanding of significant societal issues particularly for urbanizing areas. In order to better analyze protest behavior, we enhanced the GSR dataset and manually labeled all the images. We used deep learning techniques to analyze social media data to detect social unrest through image classification, which performed good in predict multi-attributes, then also used map visualization to display protest behaviors across the country.

cs.CV↗