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Researcher profile

Xia Ning

Xia Ning contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Machine LearningInformation RetrievalArtificial IntelligenceBiomoleculescs.CYHuman-Computer InteractionMolecular NetworksMultiagent SystemsNeural and Evolutionary ComputingQuantitative MethodsSocial and Information Networks

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Published work

9 published item(s)

preprint2026arXiv

ARMOR: An Agentic Framework for Reaction Feasibility Prediction via Adaptive Utility-aware Multi-tool Reasoning

Reaction feasibility prediction, as a fundamental problem in computational chemistry, has benefited from diverse tools enabled by recent advances in artificial intelligence, particularly large language models. However, the performance of individual tools varies substantially across reactions, making it difficult for any single tool to consistently perform well across all cases. This raises a critical challenge: how to effectively leverage multiple tools to obtain more accurate feasibility predictions. To address this, we propose ARMOR, an agentic framework that explicitly models tool-specific utilities, adaptively prioritizes tools, and further resolves the potential tool conflicts to produce the final prediction for each reaction. Unlike existing approaches that rely on simple aggregation or heuristic assignment over various tools, ARMOR organizes tools into a hierarchy that prioritizes top-performing tools and defers others when needed, characterizes their strengths through tool-specific patterns, and resolves conflicts via memoryaugmented reasoning. Extensive experiments on a public dataset demonstrate that ARMOR consistently outperforms strong baselines, including single-tool methods as well as various tool aggregation and tool selection approaches. Further analysis shows that the improvements are particularly significant on reactions with conflicting tool predictions, highlighting the effectiveness of ARMOR in leveraging the complementary strengths of multiple tools. The code is available via https://anonymous.4open.science/r/ARMOR-E13F.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

A Deep Generative Model for Molecule Optimization via One Fragment Modification

Molecule optimization is a critical step in drug development to improve desired properties of drug candidates through chemical modification. We developed a novel deep generative model Modof over molecular graphs for molecule optimization. Modof modifies a given molecule through the prediction of a single site of disconnection at the molecule and the removal and/or addition of fragments at that site. A pipeline of multiple, identical Modof models is implemented into Modof-pipe to modify an input molecule at multiple disconnection sites. Here we show that Modof-pipe is able to retain major molecular scaffolds, allow controls over intermediate optimization steps and better constrain molecule similarities. Modof-pipe outperforms the state-of-the-art methods on benchmark datasets: without molecular similarity constraints, Modof-pipe achieves 81.2% improvement in octanol-water partition coefficient penalized by synthetic accessibility and ring size; and 51.2%, 25.6% and 9.2% improvement if the optimized molecules are at least 0.2, 0.4 and 0.6 similar to those before optimization, respectively. Modof-pipe is further enhanced into Modof-pipem to allow modifying one molecule to multiple optimized ones. Modof-pipem achieves additional performance improvement as at least 17.8% better than Modof-pipe.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

A Pipeline to Understand Emerging Illness via Social Media Data Analysis: A Case Study on Breast Implant Illness

Background: A new illness could first come to the public attention over social media before it is medically defined, formally documented or systematically studied. One example is a phenomenon known as breast implant illness (BII) that has been extensively discussed on social media, though vaguely defined in medical literature. Objectives: The objective of this study is to construct a data analysis pipeline to understand emerging illness using social media data, and to apply the pipeline to understand key attributes of BII. Methods: We conducted a pipeline of social media data analysis using Natural Language Processing (NLP) and topic modeling. We extracted mentions related to signs/symptoms, diseases/disorders and medical procedures using the Clinical Text Analysis and Knowledge Extraction System (cTAKES) from social media data. We mapped the mentions to standard medical concepts. We summarized mapped concepts to topics using Latent Dirichlet Allocation (LDA). Finally, we applied this pipeline to understand BII from several BII-dedicated social media sites. Results: Our pipeline identified topics related to toxicity, cancer and mental health issues that are highly associated with BII. Our pipeline also shows that cancers, autoimmune disorders and mental health problems are emerging concerns associated with breast implants based on social media discussions. The pipeline also identified mentions such as rupture, infection, pain and fatigue as common self-reported issues among the public, as well as toxicity from silicone implants. Conclusions: Our study could inspire future work studying the suggested symptoms and factors of BII. Our study provides the first analysis and derived knowledge of BII from social media using NLP techniques, and demonstrates the potential of using social media information to better understand similar emerging illnesses.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Improving Compound Activity Classification via Deep Transfer and Representation Learning

Recent advances in molecular machine learning, especially deep neural networks such as Graph Neural Networks (GNNs) for predicting structure activity relationships (SAR) have shown tremendous potential in computer-aided drug discovery. However, the applicability of such deep neural networks are limited by the requirement of large amounts of training data. In order to cope with limited training data for a target task, transfer learning for SAR modeling has been recently adopted to leverage information from data of related tasks. In this work, in contrast to the popular parameter-based transfer learning such as pretraining, we develop novel deep transfer learning methods TAc and TAc-fc to leverage source domain data and transfer useful information to the target domain. TAc learns to generate effective molecular features that can generalize well from one domain to another, and increase the classification performance in the target domain. Additionally, TAc-fc extends TAc by incorporating novel components to selectively learn feature-wise and compound-wise transferability. We used the bioassay screening data from PubChem, and identified 120 pairs of bioassays such that the active compounds in each pair are more similar to each other compared to its inactive compounds. Our experiments clearly demonstrate that TAc achieves significant improvement over all baselines across a large number of target tasks. Furthermore, although TAc-fc achieves slightly worse ROC-AUC on average compared to TAc, TAc-fc still achieves the best performance on more tasks in terms of PR-AUC and F1 compared to other methods. In summary, TAc-fc is also found to be a strong model with competitive or even better performance than TAc on a notable number of target tasks.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

M2: Mixed Models with Preferences, Popularities and Transitions for Next-Basket Recommendation

Next-basket recommendation considers the problem of recommending a set of items into the next basket that users will purchase as a whole. In this paper, we develop a novel mixed model with preferences, popularities and transitions (M2) for the next-basket recommendation. This method models three important factors in next-basket generation process: 1) users' general preferences, 2) items' global popularities and 3) transition patterns among items. Unlike existing recurrent neural network-based approaches, M2 does not use the complicated networks to model the transitions among items, or generate embeddings for users. Instead, it has a simple encoder-decoder based approach (ed-Trans) to better model the transition patterns among items. We compared M2 with different combinations of the factors with 5 state-of-the-art next-basket recommendation methods on 4 public benchmark datasets in recommending the first, second and third next basket. Our experimental results demonstrate that M2 significantly outperforms the state-of-the-art methods on all the datasets in all the tasks, with an improvement of up to 22.1%. In addition, our ablation study demonstrates that the ed-Trans is more effective than recurrent neural networks in terms of the recommendation performance. We also have a thorough discussion on various experimental protocols and evaluation metrics for next-basket recommendation evaluation.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

HAM: Hybrid Associations Models for Sequential Recommendation

Sequential recommendation aims to identify and recommend the next few items for a user that the user is most likely to purchase/review, given the user's purchase/rating trajectories. It becomes an effective tool to help users select favorite items from a variety of options. In this manuscript, we developed hybrid associations models (HAM) to generate sequential recommendations using three factors: 1) users' long-term preferences, 2) sequential, high-order and low-order association patterns in the users' most recent purchases/ratings, and 3) synergies among those items. HAM uses simplistic pooling to represent a set of items in the associations, and element-wise product to represent item synergies of arbitrary orders. We compared HAM models with the most recent, state-of-the-art methods on six public benchmark datasets in three different experimental settings. Our experimental results demonstrate that HAM models significantly outperform the state of the art in all the experimental settings, with an improvement as much as 46.6%. In addition, our run-time performance comparison in testing demonstrates that HAM models are much more efficient than the state-of-the-art methods, and are able to achieve significant speedup as much as 139.7 folds.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Hybrid Collaborative Filtering Models for Clinical Search Recommendation

With increasing and extensive use of electronic health records, clinicians are often under time pressure when they need to retrieve important information efficiently among large amounts of patients' health records in clinics. While a search function can be a useful alternative to browsing through a patient's record, it is cumbersome for clinicians to search repeatedly for the same or similar information on similar patients. Under such circumstances, there is a critical need to build effective recommender systems that can generate accurate search term recommendations for clinicians. In this manuscript, we developed a hybrid collaborative filtering model using patients' encounter and search term information to recommend the next search terms for clinicians to retrieve important information fast in clinics. For each patient, the model will recommend terms that either have high co-occurrence frequencies with his/her most recent ICD codes or are highly relevant to the most recent search terms on this patient. We have conducted comprehensive experiments to evaluate the proposed model, and the experimental results demonstrate that our model can outperform all the state-of-the-art baseline methods for top-N search term recommendation on different datasets.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Improving information retrieval from electronic health records using dynamic and multi-collaborative filtering

Due to the rapid growth of information available about individual patients, most physicians suffer from information overload when they review patient information in health information technology systems. In this manuscript, we present a novel hybrid dynamic and multi-collaborative filtering method to improve information retrieval from electronic health records. This method recommends relevant information from electronic health records for physicians during patient visits. It models information search dynamics using a Markov model. It also leverages the key idea of collaborative filtering, originating from Recommender Systems, to prioritize information based on various similarities among physicians, patients and information items. We tested this new method using real electronic health record data from the Indiana Network for Patient Care. Our experimental results demonstrated that for 46.7% of testing cases, this new method is able to correctly prioritize relevant information among top-5 recommendations that physicians are truly interested in.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Network reinforcement driven drug repurposing for COVID-19 by exploiting disease-gene-drug associations

Currently, the number of patients with COVID-19 has significantly increased. Thus, there is an urgent need for developing treatments for COVID-19. Drug repurposing, which is the process of reusing already-approved drugs for new medical conditions, can be a good way to solve this problem quickly and broadly. Many clinical trials for COVID-19 patients using treatments for other diseases have already been in place or will be performed at clinical sites in the near future. Additionally, patients with comorbidities such as diabetes mellitus, obesity, liver cirrhosis, kidney diseases, hypertension, and asthma are at higher risk for severe illness from COVID-19. Thus, the relationship of comorbidity disease with COVID-19 may help to find repurposable drugs. To reduce trial and error in finding treatments for COVID-19, we propose building a network-based drug repurposing framework to prioritize repurposable drugs. First, we utilized knowledge of COVID-19 to construct a disease-gene-drug network (DGDr-Net) representing a COVID-19-centric interactome with components for diseases, genes, and drugs. DGDr-Net consisted of 592 diseases, 26,681 human genes and 2,173 drugs, and medical information for 18 common comorbidities. The DGDr-Net recommended candidate repurposable drugs for COVID-19 through network reinforcement driven scoring algorithms. The scoring algorithms determined the priority of recommendations by utilizing graph-based semi-supervised learning. From the predicted scores, we recommended 30 drugs, including dexamethasone, resveratrol, methotrexate, indomethacin, quercetin, etc., as repurposable drugs for COVID-19, and the results were verified with drugs that have been under clinical trials. The list of drugs via a data-driven computational approach could help reduce trial-and-error in finding treatment for COVID-19.

0 citations0 reviewsNo code linkedOpen access