Xia Ning

Ziqi Chen, Bo Peng, Srinivasan Parthasarathy et al.

Ligand-based drug design aims to identify novel drug candidates of similar shapes with known active molecules. In this paper, we formulated an in silico shape-conditioned molecule generation problem to generate 3D molecule structures conditioned on the shape of a given molecule. To address this problem, we developed a translation- and rotation-equivariant shape-guided generative model ShapeMol. ShapeMol consists of an equivariant shape encoder that maps molecular surface shapes into latent embeddings, and an equivariant diffusion model that generates 3D molecules based on these embeddings. Experimental results show that ShapeMol can generate novel, diverse, drug-like molecules that retain 3D molecular shapes similar to the given shape condition. These results demonstrate the potential of ShapeMol in designing drug candidates of desired 3D shapes binding to protein target pockets.

Botao Yu, Frazier N. Baker, Ziqi Chen et al.

Chemistry plays a crucial role in many domains, such as drug discovery and material science. While large language models (LLMs) such as GPT-4 exhibit remarkable capabilities on natural language processing tasks, existing research indicates that their performance on chemistry tasks is discouragingly low. In this paper, however, we demonstrate that our developed LLMs can achieve very strong results on a comprehensive set of chemistry tasks, outperforming the most advanced GPT-4 and Claude 3 Opus by a substantial margin. To accomplish this, we propose SMolInstruct, a large-scale, comprehensive, and high-quality dataset for instruction tuning. It contains 14 selected chemistry tasks and over three million samples, laying a solid foundation for training and evaluating LLMs for chemistry. Using SMolInstruct, we fine-tune a set of open-source LLMs, among which, we find that Mistral serves as the best base model for chemistry tasks. Our analysis further demonstrates the critical role of the proposed dataset in driving the performance improvements.

Vishal Dey, Xia Ning

Personalized cancer treatment requires a thorough understanding of complex interactions between drugs and cancer cell lines in varying genetic and molecular contexts. To address this, high-throughput screening has been used to generate large-scale drug response data, facilitating data-driven computational models. Such models can capture complex drug-cell line interactions across various contexts in a fully data-driven manner. However, accurately prioritizing the most sensitive drugs for each cell line still remains a significant challenge. To address this, we developed neural ranking approaches that leverage large-scale drug response data across multiple cell lines from diverse cancer types. Unlike existing approaches that primarily utilize regression and classification techniques for drug response prediction, we formulated the objective of drug selection and prioritization as a drug ranking problem. In this work, we proposed two neural listwise ranking methods that learn latent representations of drugs and cell lines, and then use those representations to score drugs in each cell line via a learnable scoring function. Specifically, we developed a neural listwise ranking method, List-One, on top of the existing method ListNet. Additionally, we proposed a novel listwise ranking method, List-All, that focuses on all the sensitive drugs instead of the top sensitive drug, unlike List-One. Our results demonstrate that List-All outperforms the best baseline with significant improvements of as much as 8.6% in hit@20 across 50% test cell lines. Furthermore, our analyses suggest that the learned latent spaces from our proposed methods demonstrate informative clustering structures and capture relevant underlying biological features. Moreover, our comprehensive empirical evaluation provides a thorough and objective comparison of the performance of different methods (including our proposed ones).

Vishal Dey, Xiao Hu, Xia Ning

Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability and generalizability to novel optimization tasks. Meanwhile, Large Language Models (LLMs) demonstrate remarkable out-of-domain generalizability to novel tasks. To demonstrate LLMs' potential for molecule optimization, we introduce MuMOInstruct, the first high-quality instruction-tuning dataset specifically focused on complex multi-property molecule optimization tasks. Leveraging MuMOInstruct, we develop GeLLMOs, a series of instruction-tuned LLMs for molecule optimization. Extensive evaluations across 5 in-domain and 5 out-of-domain tasks demonstrate that GeLLMOs consistently outperform state-of-the-art baselines. GeLLMOs also exhibit outstanding zero-shot generalization to unseen tasks, significantly outperforming powerful closed-source LLMs. Such strong generalizability demonstrates the tremendous potential of GeLLMOs as foundational models for molecule optimization, thereby tackling novel optimization tasks without resource-intensive retraining. MuMOInstruct, models, and code are accessible through https://github.com/ninglab/GeLLMO.

Vishal Dey, Xiao Hu, Xia Ning

In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that already meet such criteria. However, existing computational approaches and instruction-tuned LLMs fail to capture such nuanced property-specific objectives, limiting their practical applicability. To address this, we introduce C-MuMOInstruct, the first instruction-tuning dataset focused on multi-property optimization with explicit, property-specific objectives. Leveraging C-MuMOInstruct, we develop GeLLMO-Cs, a series of instruction-tuned LLMs that can perform targeted property-specific optimization. Our experiments across 5 in-distribution and 5 out-of-distribution tasks show that GeLLMO-Cs consistently outperform strong baselines, achieving up to 126% higher success rate. Notably, GeLLMO-Cs exhibit impressive 0-shot generalization to novel optimization tasks and unseen instructions. This offers a step toward a foundational LLM to support realistic, diverse optimizations with property-specific objectives. C-MuMOInstruct and code are accessible through https://github.com/ninglab/GeLLMO-C.

Xinyi Ling, Hanwen Du, Zhihui Zhu et al.

E-commerce platforms are rich in multimodal data, featuring a variety of images that depict product details. However, this raises an important question: do these images always enhance product understanding, or can they sometimes introduce redundancy or degrade performance? Existing datasets are limited in both scale and design, making it difficult to systematically examine this question. To this end, we introduce EcomMMMU, an e-commerce multimodal multitask understanding dataset with 406,190 samples and 8,989,510 images. EcomMMMU is comprised of multi-image visual-language data designed with 8 essential tasks and a specialized VSS subset to benchmark the capability of multimodal large language models (MLLMs) to effectively utilize visual content. Analysis on EcomMMMU reveals that product images do not consistently improve performance and can, in some cases, degrade it. This indicates that MLLMs may struggle to effectively leverage rich visual content for e-commerce tasks. Building on these insights, we propose SUMEI, a data-driven method that strategically utilizes multiple images via predicting visual utilities before using them for downstream tasks. Comprehensive experiments demonstrate the effectiveness and robustness of SUMEI. The data and code are available through https://github.com/ninglab/EcomMMMU.

Hanwen Du, Bo Peng, Xia Ning

Target-Oriented Dialogue (TOD) remains a significant challenge in the LLM era, where strategic dialogue planning is crucial for directing conversations toward specific targets. However, existing dialogue planning methods generate dialogue plans in a step-by-step sequential manner, and may suffer from compounding errors and myopic actions. To address these limitations, we introduce a novel dialogue planning framework, DiffTOD, which leverages diffusion models to enable non-sequential dialogue planning. DiffTOD formulates dialogue planning as a trajectory generation problem with conditional guidance, and leverages a diffusion language model to estimate the likelihood of the dialogue trajectory. To optimize the dialogue action strategies, DiffTOD introduces three tailored guidance mechanisms for different target types, offering flexible guidance toward diverse TOD targets at test time. Extensive experiments across three diverse TOD settings show that DiffTOD can effectively perform non-myopic lookahead exploration and optimize action strategies over a long horizon through non-sequential dialogue planning, and demonstrates strong flexibility across complex and diverse dialogue scenarios. Our code and data are accessible through https://github.com/ninglab/DiffTOD.

Ziqi Chen, Bo Peng, Tianhua Zhai et al.

Drug development is a critical but notoriously resource- and time-consuming process. In this manuscript, we develop a novel generative artificial intelligence (genAI) method DiffSMol to facilitate drug development. DiffSmol generates 3D binding molecules based on the shapes of known ligands. DiffSMol encapsulates geometric details of ligand shapes within pre-trained, expressive shape embeddings and then generates new binding molecules through a diffusion model. DiffSMol further modifies the generated 3D structures iteratively via shape guidance to better resemble the ligand shapes. It also tailors the generated molecules toward optimal binding affinities under the guidance of protein pockets. Here, we show that DiffSMol outperforms the state-of-the-art methods on benchmark datasets. When generating binding molecules resembling ligand shapes, DiffSMol with shape guidance achieves a success rate 61.4%, substantially outperforming the best baseline (11.2%), meanwhile producing molecules with novel molecular graph structures. DiffSMol with pocket guidance also outperforms the best baseline in binding affinities by 13.2%, and even by 17.7% when combined with shape guidance. Case studies for two critical drug targets demonstrate very favorable physicochemical and pharmacokinetic properties of the generated molecules, thus, the potential of DiffSMol in developing promising drug candidates.

Botao Yu, Frazier N. Baker, Ziru Chen et al.

To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemToolAgent, an enhanced chemistry agent over ChemCrow, and conduct a comprehensive evaluation of its performance on both specialized chemistry tasks and general chemistry questions. Surprisingly, ChemToolAgent does not consistently outperform its base LLMs without tools. Our error analysis with a chemistry expert suggests that: For specialized chemistry tasks, such as synthesis prediction, we should augment agents with specialized tools; however, for general chemistry questions like those in exams, agents' ability to reason correctly with chemistry knowledge matters more, and tool augmentation does not always help.

Vishal Dey, Xia Ning

Pretrained Graph Neural Networks have been widely adopted for various molecular property prediction tasks. Despite their ability to encode structural and relational features of molecules, traditional fine-tuning of such pretrained GNNs on the target task can lead to poor generalization. To address this, we explore the adaptation of pretrained GNNs to the target task by jointly training them with multiple auxiliary tasks. This could enable the GNNs to learn both general and task-specific features, which may benefit the target task. However, a major challenge is to determine the relatedness of auxiliary tasks with the target task. To address this, we investigate multiple strategies to measure the relevance of auxiliary tasks and integrate such tasks by adaptively combining task gradients or by learning task weights via bi-level optimization. Additionally, we propose a novel gradient surgery-based approach, Rotation of Conflicting Gradients ($\mathtt{RCGrad}$), that learns to align conflicting auxiliary task gradients through rotation. Our experiments with state-of-the-art pretrained GNNs demonstrate the efficacy of our proposed methods, with improvements of up to 7.7% over fine-tuning. This suggests that incorporating auxiliary tasks along with target task fine-tuning can be an effective way to improve the generalizability of pretrained GNNs for molecular property prediction.

Yuxin Dong, Jiachen Jiang, Zhihui Zhu et al.

Task vectors offer a compelling mechanism for accelerating inference in in-context learning (ICL) by distilling task-specific information into a single, reusable representation. Despite their empirical success, the underlying principles governing their emergence and functionality remain unclear. This work proposes the Linear Combination Conjecture, positing that task vectors act as single in-context demonstrations formed through linear combinations of the original ones. We provide both theoretical and empirical support for this conjecture. First, we show that task vectors naturally emerge in linear transformers trained on triplet-formatted prompts through loss landscape analysis. Next, we predict the failure of task vectors on representing high-rank mappings and confirm this on practical LLMs. Our findings are further validated through saliency analyses and parameter visualization, suggesting an enhancement of task vectors by injecting multiple ones into few-shot prompts. Together, our results advance the understanding of task vectors and shed light on the mechanisms underlying ICL in transformer-based models.

Sean Current, Ziqi Chen, Daniel Adu-Ampratwum et al.

Methods for automatic chemical retrosynthesis have found recent success through the application of models traditionally built for natural language processing, primarily through transformer neural networks. These models have demonstrated significant ability to translate between the SMILES encodings of chemical products and reactants, but are constrained as a result of their autoregressive nature. We propose DiffER, an alternative template-free method for retrosynthesis prediction in the form of categorical diffusion, which allows the entire output SMILES sequence to be predicted in unison. We construct an ensemble of diffusion models which achieves state-of-the-art performance for top-1 accuracy and competitive performance for top-3, top-5, and top-10 accuracy among template-free methods. We prove that DiffER is a strong baseline for a new class of template-free model, capable of learning a variety of synthetic techniques used in laboratory settings and outperforming a variety of other template-free methods on top-k accuracy metrics. By constructing an ensemble of categorical diffusion models with a novel length prediction component with variance, our method is able to approximately sample from the posterior distribution of reactants, producing results with strong metrics of confidence and likelihood. Furthermore, our analyses demonstrate that accurate prediction of the SMILES sequence length is key to further boosting the performance of categorical diffusion models.

Vishal Dey, Raghu Machiraju, Xia Ning

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.

Ziqi Chen, Martin Renqiang Min, Srinivasan Parthasarathy et al.

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.

Ziqi Chen, Martin Renqiang Min, Xia Ning

T-cell receptors can recognize foreign peptides bound to major histocompatibility complex (MHC) class-I proteins, and thus trigger the adaptive immune response. Therefore, identifying peptides that can bind to MHC class-I molecules plays a vital role in the design of peptide vaccines. Many computational methods, for example, the state-of-the-art allele-specific method MHCflurry, have been developed to predict the binding affinities between peptides and MHC molecules. In this manuscript, we develop two allele-specific Convolutional Neural Network (CNN)-based methods named ConvM and SpConvM to tackle the binding prediction problem. Specifically, we formulate the problem as to optimize the rankings of peptide-MHC bindings via ranking-based learning objectives. Such optimization is more robust and tolerant to the measurement inaccuracy of binding affinities, and therefore enables more accurate prioritization of binding peptides. In addition, we develop a new position encoding method in ConvM and SpConvM to better identify the most important amino acids for the binding events. Our experimental results demonstrate that our models significantly outperform the state-of-the-art methods including MHCflurry with an average percentage improvement of 6.70% on AUC and 17.10% on ROC5 across 128 alleles.

Vishal Dey, Peter Krasniak, Minh Nguyen et al.

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.

Ziwei Fan, Evan Burgun, Zhiyun Ren et al.

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.

Zhiyun Ren, Bo Peng, Titus K. Schleyer et al.

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.

Bo Peng, Zhiyun Ren, Srinivasan Parthasarathy et al.

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.

Bo Peng, Zhiyun Ren, Srinivasan Parthasarathy et al.

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.

Bo Peng, Xiaohui Yao, Shannon L. Risacher et al.

Background:Cognitive assessments represent the most common clinical routine for the diagnosis of Alzheimer's Disease (AD). Given a large number of cognitive assessment tools and time-limited office visits, it is important to determine a proper set of cognitive tests for different subjects. Most current studies create guidelines of cognitive test selection for a targeted population, but they are not customized for each individual subject. In this manuscript, we develop a machine learning paradigm enabling personalized cognitive assessments prioritization. Method: We adapt a newly developed learning-to-rank approach PLTR to implement our paradigm. This method learns the latent scoring function that pushes the most effective cognitive assessments onto the top of the prioritization list. We also extend PLTR to better separate the most effective cognitive assessments and the less effective ones. Results: Our empirical study on the ADNI data shows that the proposed paradigm outperforms the state-of-the-art baselines on identifying and prioritizing individual-specific cognitive biomarkers. We conduct experiments in cross validation and level-out validation settings. In the two settings, our paradigm significantly outperforms the best baselines with improvement as much as 22.1% and 19.7%, respectively, on prioritizing cognitive features. Conclusions: The proposed paradigm achieves superior performance on prioritizing cognitive biomarkers. The cognitive biomarkers prioritized on top have great potentials to facilitate personalized diagnosis, disease subtyping, and ultimately precision medicine in AD.

Bo Peng, Renqiang Min, Xia Ning

Knowledge graph learning plays a critical role in integrating domain specific knowledge bases when deploying machine learning and data mining models in practice. Existing methods on knowledge graph learning primarily focus on modeling the relations among entities as translations among the relations and entities, and many of these methods are not able to handle zero-shot problems, when new entities emerge. In this paper, we present a new convolutional neural network (CNN)-based dual-chain model. Different from translation based methods, in our model, interactions among relations and entities are directly captured via CNN over their embeddings. Moreover, a secondary chain of learning is conducted simultaneously to incorporate additional information and to enable better performance. We also present an extension of this model, which incorporates descriptions of entities and learns a second set of entity embeddings from the descriptions. As a result, the extended model is able to effectively handle zero-shot problems. We conducted comprehensive experiments, comparing our methods with 15 methods on 8 benchmark datasets. Extensive experimental results demonstrate that our proposed methods achieve or outperform the state-of-the-art results on knowledge graph learning, and outperform other methods on zero-shot problems. In addition, our methods applied to real-world biomedical data are able to produce results that conform to expert domain knowledge.

Wen-Hao Chiang, Li Shen, Lang Li et al.

Adverse drug reactions (ADRs) induced from high-order drug-drug interactions (DDIs) due to polypharmacy represent a significant public health problem. In this paper, we formally formulate the to-avoid and safe (with respect to ADRs) drug recommendation problems when multiple drugs have been taken simultaneously. We develop a joint model with a recommendation component and an ADR label prediction component to recommend for a prescription a set of to-avoid drugs that will induce ADRs if taken together with the prescription. We also develop real drug-drug interaction datasets and corresponding evaluation protocols. Our experimental results on real datasets demonstrate the strong performance of the joint model compared to other baseline methods.

Yicheng He, Junfeng Liu, Xia Ning

Selecting the right drugs for the right patients is a primary goal of precision medicine. In this manuscript, we consider the problem of cancer drug selection in a learning-to-rank framework. We have formulated the cancer drug selection problem as to accurately predicting 1). the ranking positions of sensitive drugs and 2). the ranking orders among sensitive drugs in cancer cell lines based on their responses to cancer drugs. We have developed a new learning-to-rank method, denoted as pLETORg , that predicts drug ranking structures in each cell line via using drug latent vectors and cell line latent vectors. The pLETORg method learns such latent vectors through explicitly enforcing that, in the drug ranking list of each cell line, the sensitive drugs are pushed above insensitive drugs, and meanwhile the ranking orders among sensitive drugs are correct. Genomics information on cell lines is leveraged in learning the latent vectors. Our experimental results on a benchmark cell line-drug response dataset demonstrate that the new pLETORg significantly outperforms the state-of-the-art method in prioritizing new sensitive drugs.

Zhiyun Ren, Xia Ning, Huzefa Rangwala

The past decade has seen a growth in the development and deployment of educational technologies for assisting college-going students in choosing majors, selecting courses and acquiring feedback based on past academic performance. Grade prediction methods seek to estimate a grade that a student may achieve in a course that she may take in the future (e.g., next term). Accurate and timely prediction of students' academic grades is important for developing effective degree planners and early warning systems, and ultimately improving educational outcomes. Existing grade pre- diction methods mostly focus on modeling the knowledge components associated with each course and student, and often overlook other factors such as the difficulty of each knowledge component, course instructors, student interest, capabilities and effort. In this paper, we propose additive latent effect models that incorporate these factors to predict the student next-term grades. Specifically, the proposed models take into account four factors: (i) student's academic level, (ii) course instructors, (iii) student global latent factor, and (iv) latent knowledge factors. We compared the new models with several state-of-the-art methods on students of various characteristics (e.g., whether a student transferred in or not). The experimental results demonstrate that the proposed methods significantly outperform the baselines on grade prediction problem. Moreover, we perform a thorough analysis on the importance of different factors and how these factors can practically assist students in course selection, and finally improve their academic performance.

Zhiyun Ren, Xia Ning, Huzefa Rangwala

There is a critical need to develop new educational technology applications that analyze the data collected by universities to ensure that students graduate in a timely fashion (4 to 6 years); and they are well prepared for jobs in their respective fields of study. In this paper, we present a novel approach for analyzing historical educational records from a large, public university to perform next-term grade prediction; i.e., to estimate the grades that a student will get in a course that he/she will enroll in the next term. Accurate next-term grade prediction holds the promise for better student degree planning, personalized advising and automated interventions to ensure that students stay on track in their chosen degree program and graduate on time. We present a factorization-based approach called Matrix Factorization with Temporal Course-wise Influence that incorporates course-wise influence effects and temporal effects for grade prediction. In this model, students and courses are represented in a latent "knowledge" space. The grade of a student on a course is modeled as the similarity of their latent representation in the "knowledge" space. Course-wise influence is considered as an additional factor in the grade prediction. Our experimental results show that the proposed method outperforms several baseline approaches and infer meaningful patterns between pairs of courses within academic programs.

Baichuan Zhang, Sutanay Choudhury, Mohammad Al Hasan et al.

Link prediction, or predicting the likelihood of a link in a knowledge graph based on its existing state is a key research task. It differs from a traditional link prediction task in that the links in a knowledge graph are categorized into different predicates and the link prediction performance of different predicates in a knowledge graph generally varies widely. In this work, we propose a latent feature embedding based link prediction model which considers the prediction task for each predicate disjointly. To learn the model parameters it utilizes a Bayesian personalized ranking based optimization technique. Experimental results on large-scale knowledge bases such as YAGO2 show that our link prediction approach achieves substantially higher performance than several state-of-art approaches. We also show that for a given predicate the topological properties of the knowledge graph induced by the given predicate edges are key indicators of the link prediction performance of that predicate in the knowledge graph.