Martin Ester

Sheng Zhou, Hongjia Xu, Zhuonan Zheng et al.

Clustering is a fundamental machine learning task which has been widely studied in the literature. Classic clustering methods follow the assumption that data are represented as features in a vectorized form through various representation learning techniques. As the data become increasingly complicated and complex, the shallow (traditional) clustering methods can no longer handle the high-dimensional data type. With the huge success of deep learning, especially the deep unsupervised learning, many representation learning techniques with deep architectures have been proposed in the past decade. Recently, the concept of Deep Clustering, i.e., jointly optimizing the representation learning and clustering, has been proposed and hence attracted growing attention in the community. Motivated by the tremendous success of deep learning in clustering, one of the most fundamental machine learning tasks, and the large number of recent advances in this direction, in this paper we conduct a comprehensive survey on deep clustering by proposing a new taxonomy of different state-of-the-art approaches. We summarize the essential components of deep clustering and categorize existing methods by the ways they design interactions between deep representation learning and clustering. Moreover, this survey also provides the popular benchmark datasets, evaluation metrics and open-source implementations to clearly illustrate various experimental settings. Last but not least, we discuss the practical applications of deep clustering and suggest challenging topics deserving further investigations as future directions.

Raquel Aoki, Martin Ester

Many methods have been proposed to estimate treatment effects with observational data. Often, the choice of the method considers the application's characteristics, such as type of treatment and outcome, confounding effect, and the complexity of the data. These methods implicitly assume that the sample size is large enough to train such models, especially the neural network-based estimators. What if this is not the case? In this work, we propose Causal-Batle, a methodology to estimate treatment effects in small high-dimensional datasets in the presence of another high-dimensional dataset in the same feature space. We adopt an approach that brings transfer learning techniques into causal inference. Our experiments show that such an approach helps to bring stability to neural network-based methods and improve the treatment effect estimates in small high-dimensional datasets.

Ali Arab, Dev Arora, Jialin Lu et al.

Subgroup discovery is a descriptive and exploratory data mining technique to identify subgroups in a population that exhibit interesting behavior with respect to a variable of interest. Subgroup discovery has numerous applications in knowledge discovery and hypothesis generation, yet it remains inapplicable for unstructured, high-dimensional data such as images. This is because subgroup discovery algorithms rely on defining descriptive rules based on (attribute, value) pairs, however, in unstructured data, an attribute is not well defined. Even in cases where the notion of attribute intuitively exists in the data, such as a pixel in an image, due to the high dimensionality of the data, these attributes are not informative enough to be used in a rule. In this paper, we introduce the subgroup-aware variational autoencoder, a novel variational autoencoder that learns a representation of unstructured data which leads to subgroups with higher quality. Our experimental results demonstrate the effectiveness of the method at learning subgroups with high quality while supporting the interpretability of the concepts.

Yuzhen Mao, Qitong Wang, Martin Ester et al.

Key-Value (KV) cache plays a crucial role in accelerating inference in large language models (LLMs) by storing intermediate attention states and avoiding redundant computation during autoregressive generation. However, its memory footprint scales linearly with sequence length, often leading to severe memory bottlenecks on resource-constrained hardware. Prior work has explored offloading KV cache to the CPU while retaining only a subset on the GPU, but these approaches often rely on imprecise token selection and suffer performance degradation in long-generation tasks such as chain-of-thought reasoning. In this paper, we propose a novel KV cache management strategy, IceCache, which integrates semantic token clustering with PagedAttention. By organizing semantically related tokens into contiguous memory regions managed by a hierarchical, dynamically updatable data structure, our method enables more efficient token selection and better utilization of memory bandwidth during CPU-GPU transfers. Experimental results on LongBench show that, with a 256-token budget, IceCache maintains 99% of the original accuracy achieved by the full KV cache model. Moreover, compared to other offloading-based methods, IceCache attains competitive or even superior latency and accuracy while using only 25% of the KV cache token budget, demonstrating its effectiveness in long-sequence scenarios. The code is available on our project website at https://yuzhenmao.github.io/IceCache/.

Yuanqi Du, Botao Yu, Tianyu Liu et al.

There has been unprecedented interest in developing agents that expand the boundary of scientific discovery, primarily by optimizing quantitative objective functions specified by scientists. However, for grand challenges in science , these objectives are only imperfect proxies. We argue that automating objective function design is a central, yet unmet requirement for scientific discovery agents. In this work, we introduce the Scientific Autonomous Goal-evolving Agent (SAGA) to amend this challenge. SAGA employs a bi-level architecture in which an outer loop of LLM agents analyzes optimization outcomes, proposes new objectives, and converts them into computable scoring functions, while an inner loop performs solution optimization under the current objectives. This bi-level design enables systematic exploration of the space of objectives and their trade-offs, rather than treating them as fixed inputs. We demonstrate the framework through a broad spectrum of applications, including antibiotic design, inorganic materials design, functional DNA sequence design, and chemical process design, showing that automating objective formulation can substantially improve the effectiveness of scientific discovery agents.

Michael Hartung, Andreas Maier, Yuliya Burankova et al.

Unsupervised patient stratification is essential for disease subtype discovery, yet, despite growing evidence of molecular heterogeneity of non-oncological diseases, popular methods are benchmarked primarily using cancers with mutually exclusive molecular subtypes well-differentiated by numerous biomarkers. Evaluating 22 unsupervised methods, including clustering and biclustering, using simulated and real transcriptomics data revealed their inefficiency in scenarios with non-mutually exclusive subtypes or subtypes discriminated only by few biomarkers. To address these limitations and advance precision medicine, we developed UnPaSt, a novel biclustering algorithm for unsupervised patient stratification based on differentially expressed biclusters. UnPaSt outperformed widely used patient stratification approaches in the de novo identification of known subtypes of breast cancer and asthma. In addition, it detected many biologically insightful patterns across bulk transcriptomics, proteomics, single-cell, spatial transcriptomics, and multi-omics datasets, enabling a more nuanced and interpretable view of high-throughput data heterogeneity than traditionally used methods.

Yuzhen Mao, Martin Ester, Ke Li

One limitation of existing Transformer-based models is that they cannot handle very long sequences as input since their self-attention operations exhibit quadratic time and space complexity. This problem becomes especially acute when Transformers are deployed on hardware platforms equipped only with CPUs. To address this issue, we propose a novel method for accelerating self-attention at inference time that works with pretrained Transformer models out-of-the-box without requiring retraining. We experiment using our method to accelerate various long-sequence Transformers, including a leading LLaMA 2-based LLM, on various benchmarks and demonstrate a greater speedup of 2.73x - 7.63x while retaining 98.6% - 99.6% of the accuracy of the original pretrained models. The code is available on our project website at https://yuzhenmao.github.io/IceFormer/.

Mohit Pandey, Gopeshh Subbaraj, Artem Cherkasov et al.

Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as unnormalized distributions. Previous works in this framework often restrict exploration by using predefined molecular fragments as building blocks, limiting the chemical space that can be accessed. In this work, we introduce Atomic GFlowNets (A-GFNs), a foundational generative model leveraging individual atoms as building blocks to explore drug-like chemical space more comprehensively. We propose an unsupervised pre-training approach using drug-like molecule datasets, which teaches A-GFNs about inexpensive yet informative molecular descriptors such as drug-likeliness, topological polar surface area, and synthetic accessibility scores. These properties serve as proxy rewards, guiding A-GFNs towards regions of chemical space that exhibit desirable pharmacological properties. We further implement a goal-conditioned finetuning process, which adapts A-GFNs to optimize for specific target properties. In this work, we pretrain A-GFN on a subset of ZINC dataset, and by employing robust evaluation metrics we show the effectiveness of our approach when compared to other relevant baseline methods for a wide range of drug design tasks. The code is accessible at https://github.com/diamondspark/AGFN.

Tony Shen, Seonghwan Seo, Grayson Lee et al.

Searching the vast chemical space for drug-like molecules that bind with a protein pocket is a challenging task in drug discovery. Recently, structure-based generative models have been introduced which promise to be more efficient by learning to generate molecules for any given protein structure. However, since they learn the distribution of a limited protein-ligand complex dataset, structure-based methods do not yet outperform optimization-based methods that generate binding molecules for just one pocket. To overcome limitations on data while leveraging learning across protein targets, we choose to model the reward distribution conditioned on pocket structure, instead of the training data distribution. We design TacoGFN, a novel GFlowNet-based approach for structure-based drug design, which can generate molecules conditioned on any protein pocket structure with probabilities proportional to its affinity and property rewards. In the generative setting for CrossDocked2020 benchmark, TacoGFN attains a state-of-the-art success rate of $56.0\%$ and $-8.44$ kcal/mol in median Vina Dock score while improving the generation time by multiple orders of magnitude. Fine-tuning TacoGFN further improves the median Vina Dock score to $-10.93$ kcal/mol and the success rate to $88.8\%$, outperforming all optimization-based methods.

Raphaella Diniz, Jackson de Faria, Martin Ester

The goal of domain adaptation is to make predictions for unlabeled samples from a target domain with the help of labeled samples from a different but related source domain. The performance of domain adaptation methods is highly influenced by the choice of source domain and pre-trained feature extractor. However, the selection of source data and pre-trained model is not trivial due to the absence of a labeled validation set for the target domain and the large number of available pre-trained models. In this work, we propose PAS, a novel score designed to estimate the transferability of a source domain set and a pre-trained feature extractor to a target classification task before actually performing domain adaptation. PAS leverages the generalization power of pre-trained models and assesses source-target compatibility based on the pre-trained feature embeddings. We integrate PAS into a framework that indicates the most relevant pre-trained model and source domain among multiple candidates, thus improving target accuracy while reducing the computational overhead. Extensive experiments on image classification benchmarks demonstrate that PAS correlates strongly with actual target accuracy and consistently guides the selection of the best-performing pre-trained model and source domain for adaptation.

Atia Hamidizadeh, Tony Shen, Martin Ester

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of molecules are more expressive than traditional representations, such as molecular fingerprints. Therefore, they can improve the performance of machine learning models. We propose SeMole, a method that augments the Junction Tree Variational Autoencoders, a state-of-the-art generative model for molecular graphs, with semi-supervised learning. SeMole aims to improve the accuracy of molecular property prediction when having limited labeled data by exploiting unlabeled data. We enforce that the model generates molecular graphs conditioned on target properties by incorporating the property into the latent representation. We propose an additional pre-training phase to improve the training process for our semi-supervised generative model. We perform an experimental evaluation on the ZINC dataset using three different molecular properties and demonstrate the benefits of semi-supervision.

Amirreza Kazemi, Martin Ester

Individual treatment effect (ITE) estimation requires adjusting for the covariate shift between populations with different treatments, and deep representation learning has shown great promise in learning a balanced representation of covariates. However the existing methods mostly consider the scenario of binary treatments. In this paper, we consider the more practical and challenging scenario in which the treatment is a continuous variable (e.g. dosage of a medication), and we address the two main challenges of this setup. We propose the adversarial counterfactual regression network (ACFR) that adversarially minimizes the representation imbalance in terms of KL divergence, and also maintains the impact of the treatment value on the outcome prediction by leveraging an attention mechanism. Theoretically we demonstrate that ACFR objective function is grounded in an upper bound on counterfactual outcome prediction error. Our experimental evaluation on semi-synthetic datasets demonstrates the empirical superiority of ACFR over a range of state-of-the-art methods.

Tony Shen, Seonghwan Seo, Ross Irwin et al.

Many generative applications, such as synthesis-based 3D molecular design, involve constructing compositional objects with continuous features. Here, we introduce Compositional Generative Flows (CGFlow), a novel framework that extends flow matching to generate objects in compositional steps while modeling continuous states. Our key insight is that modeling compositional state transitions can be formulated as a straightforward extension of the flow matching interpolation process. We further build upon the theoretical foundations of generative flow networks (GFlowNets), enabling reward-guided sampling of compositional structures. We apply CGFlow to synthesizable drug design by jointly designing the molecule's synthetic pathway with its 3D binding pose. Our approach achieves state-of-the-art binding affinity on all 15 targets from the LIT-PCBA benchmark, and 5.8$\times$ improvement in sampling efficiency compared to 2D synthesis-based baseline. To our best knowledge, our method is also the first to achieve state of-art-performance in both Vina Dock (-9.38) and AiZynth success rate (62.2\%) on the CrossDocked benchmark.

Renfei Zhang, Mohit Pandey, Artem Cherkasov et al.

The scalability of pool-based active learning is limited by the computational cost of evaluating large unlabeled datasets, a challenge that is particularly acute in virtual screening for drug discovery. While active learning strategies such as Bayesian Active Learning by Disagreement (BALD) prioritize informative samples, it remains computationally intensive when scaled to libraries containing billions samples. In this work, we introduce BALD-GFlowNet, a generative active learning framework that circumvents this issue. Our method leverages Generative Flow Networks (GFlowNets) to directly sample objects in proportion to the BALD reward. By replacing traditional pool-based acquisition with generative sampling, BALD-GFlowNet achieves scalability that is independent of the size of the unlabeled pool. In our virtual screening experiment, we show that BALD-GFlowNet achieves a performance comparable to that of standard BALD baseline while generating more structurally diverse molecules, offering a promising direction for efficient and scalable molecular discovery.

Shuman Peng, Arash Khoeini, Sharan Vaswani et al.

The quality of self-supervised pre-trained embeddings on out-of-distribution (OOD) data is poor without fine-tuning. A straightforward and simple approach to improving the generalization of pre-trained representation to OOD data is the use of deep ensembles. However, obtaining an effective ensemble in the embedding space with only unlabeled data remains an unsolved problem. We first perform a theoretical analysis that reveals the relationship between individual hyperspherical embedding spaces in an ensemble. We then design a principled method to align these embedding spaces in an unsupervised manner. Experimental results on the MNIST dataset show that our embedding-space ensemble method improves pre-trained embedding quality on in-distribution and OOD data compared to single encoders.

Ali Izadi, Martin Ester

In this paper, we consider the problem of causal order discovery within the framework of monotonic Structural Causal Models (SCMs), which have gained attention for their potential to enable causal inference and causal discovery from observational data. While existing approaches either assume prior knowledge about the causal order or use complex optimization techniques to impose sparsity in the Jacobian of Triangular Monotonic Increasing maps, our work introduces a novel sequential procedure that directly identifies the causal order by iteratively detecting the root variable. This method eliminates the need for sparsity assumptions and the associated optimization challenges, enabling the identification of a unique SCM without the need for multiple independence tests to break the Markov equivalence class. We demonstrate the effectiveness of our approach in sequentially finding the root variable, comparing it to methods that maximize Jacobian sparsity.

Grayson Lee, Tony Shen, Martin Ester

The rise of cost involved with drug discovery and current speed of which they are discover, underscore the need for more efficient structure-based drug design (SBDD) methods. We employ Generative Flow Networks (GFlowNets), to effectively explore the vast combinatorial space of drug-like molecules, which traditional virtual screening methods fail to cover. We introduce a novel modification to the GFlowNet framework by incorporating trigonometrically consistent embeddings, previously utilized in tasks involving protein conformation and protein-ligand interactions, to enhance the model's ability to generate molecules tailored to specific protein pockets. We have modified the existing protein conditioning used by GFlowNets, blending geometric information from both protein and ligand embeddings to achieve more geometrically consistent embeddings. Experiments conducted using CrossDocked2020 demonstrated an improvement in the binding affinity between generated molecules and protein pockets for both single and multi-objective tasks, compared to previous work. Additionally, we propose future work aimed at further increasing the geometric information captured in protein-ligand interactions.

Raquel Aoki, Yizhou Chen, Martin Ester

This work proposes the M3E2, a multi-task learning neural network model to estimate the effect of multiple treatments. In contrast to existing methods, M3E2 can handle multiple treatment effects applied simultaneously to the same unit, continuous and binary treatments, and many covariates. We compared M3E2 with three baselines in three synthetic benchmark datasets: two with multiple treatments and one with one treatment. Our analysis showed that our method has superior performance, making more assertive estimations of the multiple treatment effects.

Zihan Wang, Jialin Lu, Oliver Snow et al.

Despite recent progress in artificial intelligence and machine learning, many state-of-the-art methods suffer from a lack of explainability and transparency. The ability to interpret the predictions made by machine learning models and accurately evaluate these models is crucially important. In this paper, we present an interactive visualization tool to elucidate the training process of active learning. This tool enables one to select a sample of interesting data points, view how their prediction values change at different querying stages, and thus better understand when and how active learning works. Additionally, users can utilize this tool to compare different active learning strategies simultaneously and inspect why some strategies outperform others in certain contexts. With some preliminary experiments, we demonstrate that our visualization panel has a great potential to be used in various active learning experiments and help users evaluate their models appropriately.

Jiawei Chen, Chengquan Jiang, Can Wang et al.

Sampling strategies have been widely applied in many recommendation systems to accelerate model learning from implicit feedback data. A typical strategy is to draw negative instances with uniform distribution, which however will severely affect model's convergency, stability, and even recommendation accuracy. A promising solution for this problem is to over-sample the ``difficult'' (a.k.a informative) instances that contribute more on training. But this will increase the risk of biasing the model and leading to non-optimal results. Moreover, existing samplers are either heuristic, which require domain knowledge and often fail to capture real ``difficult'' instances; or rely on a sampler model that suffers from low efficiency. To deal with these problems, we propose an efficient and effective collaborative sampling method CoSam, which consists of: (1) a collaborative sampler model that explicitly leverages user-item interaction information in sampling probability and exhibits good properties of normalization, adaption, interaction information awareness, and sampling efficiency; and (2) an integrated sampler-recommender framework, leveraging the sampler model in prediction to offset the bias caused by uneven sampling. Correspondingly, we derive a fast reinforced training algorithm of our framework to boost the sampler performance and sampler-recommender collaboration. Extensive experiments on four real-world datasets demonstrate the superiority of the proposed collaborative sampler model and integrated sampler-recommender framework.

Shuman Peng, Weilian Song, Martin Ester

The goal of few-shot classification is to learn a model that can classify novel classes using only a few training examples. Despite the promising results shown by existing meta-learning algorithms in solving the few-shot classification problem, there still remains an important challenge: how to generalize to unseen domains while meta-learning on multiple seen domains? In this paper, we propose an optimization-based meta-learning method, called Combining Domain-Specific Meta-Learners (CosML), that addresses the cross-domain few-shot classification problem. CosML first trains a set of meta-learners, one for each training domain, to learn prior knowledge (i.e., meta-parameters) specific to each domain. The domain-specific meta-learners are then combined in the \emph{parameter space}, by taking a weighted average of their meta-parameters, which is used as the initialization parameters of a task network that is quickly adapted to novel few-shot classification tasks in an unseen domain. Our experiments show that CosML outperforms a range of state-of-the-art methods and achieves strong cross-domain generalization ability.

Hossein Sharifi-Noghabi, Hossein Asghari, Nazanin Mehrasa et al.

The goal of domain generalization is to learn from multiple source domains to generalize to unseen target domains under distribution discrepancy. Current state-of-the-art methods in this area are fully supervised, but for many real-world problems it is hardly possible to obtain enough labeled samples. In this paper, we propose the first method of domain generalization to leverage unlabeled samples, combining of meta learning's episodic training and semi-supervised learning, called DGSML. DGSML employs an entropy-based pseudo-labeling approach to assign labels to unlabeled samples and then utilizes a novel discrepancy loss to ensure that class centroids before and after labeling unlabeled samples are close to each other. To learn a domain-invariant representation, it also utilizes a novel alignment loss to ensure that the distance between pairs of class centroids, computed after adding the unlabeled samples, is preserved across different domains. DGSML is trained by a meta learning approach to mimic the distribution shift between the input source domains and unseen target domains. Experimental results on benchmark datasets indicate that DGSML outperforms state-of-the-art domain generalization and semi-supervised learning methods.

Xiang Li, Ben Kao, Caihua Shan et al.

We study the problem of applying spectral clustering to cluster multi-scale data, which is data whose clusters are of various sizes and densities. Traditional spectral clustering techniques discover clusters by processing a similarity matrix that reflects the proximity of objects. For multi-scale data, distance-based similarity is not effective because objects of a sparse cluster could be far apart while those of a dense cluster have to be sufficiently close. Following [16], we solve the problem of spectral clustering on multi-scale data by integrating the concept of objects' "reachability similarity" with a given distance-based similarity to derive an objects' coefficient matrix. We propose the algorithm CAST that applies trace Lasso to regularize the coefficient matrix. We prove that the resulting coefficient matrix has the "grouping effect" and that it exhibits "sparsity". We show that these two characteristics imply very effective spectral clustering. We evaluate CAST and 10 other clustering methods on a wide range of datasets w.r.t. various measures. Experimental results show that CAST provides excellent performance and is highly robust across test cases of multi-scale data.

Raquel Aoki, Martin Ester

Methods for causal inference from observational data are an alternative for scenarios where collecting counterfactual data or realizing a randomized experiment is not possible. Adopting a stacking approach, our proposed method ParKCA combines the results of several causal inference methods to learn new causes in applications with some known causes and many potential causes. We validate ParKCA in two Genome-wide association studies, one real-world and one simulated dataset. Our results show that ParKCA can infer more causes than existing methods.

Zhen Zhang, Jiajun Bu, Martin Ester et al.

Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.

Jialin Lu, Martin Ester

Model interpretation, or explanation of a machine learning classifier, aims to extract generalizable knowledge from a trained classifier into a human-understandable format, for various purposes such as model assessment, debugging and trust. From a computaional viewpoint, it is formulated as approximating the target classifier using a simpler interpretable model, such as rule models like a decision set/list/tree. Often, this approximation is handled as standard supervised learning and the only difference is that the labels are provided by the target classifier instead of ground truth. This paradigm is particularly popular because there exists a variety of well-studied supervised algorithms for learning an interpretable classifier. However, we argue that this paradigm is suboptimal for it does not utilize the unique property of the model interpretation problem, that is, the ability to generate synthetic instances and query the target classifier for their labels. We call this the active-query property, suggesting that we should consider model interpretation from an active learning perspective. Following this insight, we argue that the active-query property should be employed when designing a model interpretation algorithm, and that the generation of synthetic instances should be integrated seamlessly with the algorithm that learns the model interpretation. In this paper, we demonstrate that by doing so, it is possible to achieve more faithful interpretation with simpler model complexity. As a technical contribution, we present an active algorithm Active Decision Set Induction (ADS) to learn a decision set, a set of if-else rules, for model interpretation. ADS performs a local search over the space of all decision sets. In every iteration, ADS computes confidence intervals for the value of the objective function of all local actions and utilizes active-query to determine the best one.

Qingyuan Feng, Evgenia Dueva, Artem Cherkasov et al.

In silico drug-target interaction (DTI) prediction is an important and challenging problem in biomedical research with a huge potential benefit to the pharmaceutical industry and patients. Most existing methods for DTI prediction including deep learning models generally have binary endpoints, which could be an oversimplification of the problem, and those methods are typically unable to handle cold-target problems, i.e., problems involving target protein that never appeared in the training set. Towards this, we contrived PADME (Protein And Drug Molecule interaction prEdiction), a framework based on Deep Neural Networks, to predict real-valued interaction strength between compounds and proteins without requiring feature engineering. PADME takes both compound and protein information as inputs, so it is capable of solving cold-target (and cold-drug) problems. To our knowledge, we are the first to combine Molecular Graph Convolution (MGC) for compound featurization with protein descriptors for DTI prediction. We used multiple cross-validation split schemes and evaluation metrics to measure the performance of PADME on multiple datasets, including the ToxCast dataset, and PADME consistently dominates baseline methods. The results of a case study, which predicts the binding affinity between various compounds and androgen receptor (AR), suggest PADME's potential in drug development. The scalability of PADME is another advantage in the age of Big Data.

Vlad Sandulescu, Martin Ester

Online reviews have increasingly become a very important resource for consumers when making purchases. Though it is becoming more and more difficult for people to make well-informed buying decisions without being deceived by fake reviews. Prior works on the opinion spam problem mostly considered classifying fake reviews using behavioral user patterns. They focused on prolific users who write more than a couple of reviews, discarding one-time reviewers. The number of singleton reviewers however is expected to be high for many review websites. While behavioral patterns are effective when dealing with elite users, for one-time reviewers, the review text needs to be exploited. In this paper we tackle the problem of detecting fake reviews written by the same person using multiple names, posting each review under a different name. We propose two methods to detect similar reviews and show the results generally outperform the vectorial similarity measures used in prior works. The first method extends the semantic similarity between words to the reviews level. The second method is based on topic modeling and exploits the similarity of the reviews topic distributions using two models: bag-of-words and bag-of-opinion-phrases. The experiments were conducted on reviews from three different datasets: Yelp (57K reviews), Trustpilot (9K reviews) and Ott dataset (800 reviews).

Bin Liu, Yao Wu, Neil Zhenqiang Gong et al.

Advances in smartphone technology have promoted the rapid development of mobile apps. However, the availability of a huge number of mobile apps in application stores has imposed the challenge of finding the right apps to meet the user needs. Indeed, there is a critical demand for personalized app recommendations. Along this line, there are opportunities and challenges posed by two unique characteristics of mobile apps. First, app markets have organized apps in a hierarchical taxonomy. Second, apps with similar functionalities are competing with each other. While there are a variety of approaches for mobile app recommendations, these approaches do not have a focus on dealing with these opportunities and challenges. To this end, in this paper, we provide a systematic study for addressing these challenges. Specifically, we develop a Structural User Choice Model (SUCM) to learn fine-grained user preferences by exploiting the hierarchical taxonomy of apps as well as the competitive relationships among apps. Moreover, we design an efficient learning algorithm to estimate the parameters for the SUCM model. Finally, we perform extensive experiments on a large app adoption data set collected from Google Play. The results show that SUCM consistently outperforms state-of-the-art top-N recommendation methods by a significant margin.