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We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on several molecular properties in the QM9 dataset and 24 materials properties. Only composition-based input strings are used as the model input and we fine tune on only the generative loss. We broadly find that LLaMA 3, when fine-tuned using the SMILES representation of molecules, provides useful regression results which can rival standard materials property prediction models like random forest or fully connected neural networks on the QM9 dataset. Not surprisingly, LLaMA 3 errors are 5-10x higher than those of the state-of-the-art models that were trained using far more granular representation of molecules (e.g., atom types and their coordinates) for the same task. Interestingly, LLaMA 3 provides improved predictions compared to GPT-3.5 and GPT-4o. This work highlights the versatility of LLMs, suggesting that LLM-like generative models can potentially transcend their traditional applications to tackle complex physical phenomena, thus paving the way for future research and applications in chemistry, materials science and other scientific domains.

Matching is one of the simplest approaches for estimating causal effects from observational data. Matching techniques compare the observed outcomes across pairs of individuals with similar covariate values but different treatment statuses in order to estimate causal effects. However, traditional matching techniques are unreliable given high-dimensional covariates due to the infamous curse of dimensionality. To overcome this challenge, we propose a simple, fast, yet highly effective approach to matching using Random Hyperplane Tessellations (RHPT). First, we prove that the RHPT representation is an approximate balancing score -- thus maintaining the strong ignorability assumption -- and provide empirical evidence for this claim. Second, we report results of extensive experiments showing that matching using RHPT outperforms traditional matching techniques and is competitive with state-of-the-art deep learning methods for causal effect estimation. In addition, RHPT avoids the need for computationally expensive training of deep neural networks., Comment: At CLeaR 2024

Recent advancements in biology and chemistry have leveraged multi-modal learning, integrating molecules and their natural language descriptions to enhance drug discovery. However, current pre-training frameworks are limited to two modalities, and designing a unified network to process different modalities (e.g., natural language, 2D molecular graphs, 3D molecular conformations, and 3D proteins) remains challenging due to inherent gaps among them. In this work, we propose MolBind, a framework that trains encoders for multiple modalities through contrastive learning, mapping all modalities to a shared feature space for multi-modal semantic alignment. To facilitate effective pre-training of MolBind on multiple modalities, we also build and collect a high-quality dataset with four modalities, MolBind-M4, including graph-language, conformation-language, graph-conformation, and conformation-protein paired data. MolBind shows superior zero-shot learning performance across a wide range of tasks, demonstrating its strong capability of capturing the underlying semantics of multiple modalities.

Generating molecules with desired properties is a critical task with broad applications in drug discovery and materials design. Inspired by recent advances in large language models, there is a growing interest in using natural language descriptions of molecules to generate molecules with the desired properties. Most existing methods focus on generating molecules that precisely match the text description. However, practical applications call for methods that generate diverse, and ideally novel, molecules with the desired properties. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to address this challenge. 3M-Diffusion first encodes molecular graphs into a graph latent space aligned with text descriptions. It then reconstructs the molecular structure and atomic attributes based on the given text descriptions using the molecule decoder. It then learns a probabilistic mapping from the text space to the latent molecular graph space using a diffusion model. The results of our extensive experiments on several datasets demonstrate that 3M-Diffusion can generate high-quality, novel and diverse molecular graphs that semantically match the textual description provided.

We introduce a novel method for transductive learning on graphs using hyperdimensional representations. The proposed approach encodes data samples using random projections into a very high-dimensional space (hyperdimensional or HD space for short). It obviates the need for expensive iterative training of the sort required by deep learning methods. Specifically, we propose a Hyperdimensional Graph Learning (HDGL) algorithm. HDGL leverages the \emph{injectivity} property of node representations of a family of Graph Neural Networks (GNNs) to map node features to the HD space and then uses HD operators such as bundling and binding to aggregate information from the local neighborhood of each node. The resulting latent node representations support both node classification and link prediction tasks, unlike typical deep learning methods, which often require separate models for these tasks. We report results of experiments using widely used benchmark datasets which demonstrate that, on the node classification task, HDGL is competitive with the SOTA GNN methods with respect to accuracy, at substantially reduced computational cost. Furthermore, HDGL is well-suited for class incremental learning where the model has to learn to effectively discriminate between a growing number of classes. Our experiments also show that the HD representation constructed by HDGL supports link prediction at accuracies comparable to that of DeepWalk and related methods, although it falls short of SOTA Graph Neural Network (GNN) methods that rely on computationally expensive iterative training. We conclude that HDGL offers a computationally efficient alternative to graph neural networks for node classification, especially in settings that call for class-incremental learning or in applications that demand high accuracy models at significantly lower computational cost and learning time than possible with the SOTA GNNs.

A key challenge in the continual learning setting is to efficiently learn a sequence of tasks without forgetting how to perform previously learned tasks. Many existing approaches to this problem work by either retraining the model on previous tasks or by expanding the model to accommodate new tasks. However, these approaches typically suffer from increased storage and computational requirements, a problem that is worsened in the case of sparse models due to need for expensive re-training after sparsification. To address this challenge, we propose a new method for efficient continual learning of sparse models (EsaCL) that can automatically prune redundant parameters without adversely impacting the model's predictive power, and circumvent the need of retraining. We conduct a theoretical analysis of loss landscapes with parameter pruning, and design a directional pruning (SDP) strategy that is informed by the sharpness of the loss function with respect to the model parameters. SDP ensures model with minimal loss of predictive accuracy, accelerating the learning of sparse models at each stage. To accelerate model update, we introduce an intelligent data selection (IDS) strategy that can identify critical instances for estimating loss landscape, yielding substantially improved data efficiency. The results of our experiments show that EsaCL achieves performance that is competitive with the state-of-the-art methods on three continual learning benchmarks, while using substantially reduced memory and computational resources., Comment: SDM 2024 : SIAM International Conference on Data Mining

Many decision-making scenarios, e.g., public policy, healthcare, business, and disaster response, require accommodating the preferences of multiple stakeholders. We offer the first formal treatment of reasoning with multi-stakeholder qualitative preferences in a setting where stakeholders express their preferences in a qualitative preference language, e.g., CP-net, CI-net, TCP-net, CP-Theory. We introduce a query language for expressing queries against such preferences over sets of outcomes that satisfy specified criteria, e.g., $\mlangpref{\psi_1}{\psi_2}{A}$ (read loosely as the set of outcomes satisfying $\psi_1$ that are preferred over outcomes satisfying $\psi_2$ by a set of stakeholders $A$). Motivated by practical application scenarios, we introduce and analyze several alternative semantics for such queries, and examine their interrelationships. We provide a provably correct algorithm for answering multi-stakeholder qualitative preference queries using model checking in alternation-free $\mu$-calculus. We present experimental results that demonstrate the feasibility of our approach., Comment: A shorter version is published in the proceeding of 26th European Conference on Artificial Intelligence ECAI 2023

The increasing reliance on online communities for healthcare information by patients and caregivers has led to the increase in the spread of misinformation, or subjective, anecdotal and inaccurate or non-specific recommendations, which, if acted on, could cause serious harm to the patients. Hence, there is an urgent need to connect users with accurate and tailored health information in a timely manner to prevent such harm. This paper proposes an innovative approach to suggesting reliable information to participants in online communities as they move through different stages in their disease or treatment. We hypothesize that patients with similar histories of disease progression or course of treatment would have similar information needs at comparable stages. Specifically, we pose the problem of predicting topic tags or keywords that describe the future information needs of users based on their profiles, traces of their online interactions within the community (past posts, replies) and the profiles and traces of online interactions of other users with similar profiles and similar traces of past interaction with the target users. The result is a variant of the collaborative information filtering or recommendation system tailored to the needs of users of online health communities. We report results of our experiments on an expert curated data set which demonstrate the superiority of the proposed approach over the state of the art baselines with respect to accurate and timely prediction of topic tags (and hence information sources of interest)., Comment: Healthcare Informatics and NLP

Network telescopes or "Darknets" provide a unique window into Internet-wide malicious activities associated with malware propagation, denial of service attacks, scanning performed for network reconnaissance, and others. Analyses of the resulting data can provide actionable insights to security analysts that can be used to prevent or mitigate cyber-threats. Large Darknets, however, observe millions of nefarious events on a daily basis which makes the transformation of the captured information into meaningful insights challenging. We present a novel framework for characterizing Darknet behavior and its temporal evolution aiming to address this challenge. The proposed framework: (i) Extracts a high dimensional representation of Darknet events composed of features distilled from Darknet data and other external sources; (ii) Learns, in an unsupervised fashion, an information-preserving low-dimensional representation of these events (using deep representation learning) that is amenable to clustering; (iv) Performs clustering of the scanner data in the resulting representation space and provides interpretable insights using optimal decision trees; and (v) Utilizes the clustering outcomes as "signatures" that can be used to detect structural changes in the Darknet activities. We evaluate the proposed system on a large operational Network Telescope and demonstrate its ability to detect real-world, high-impact cybersecurity incidents., Comment: 30 pages, 14 tables, 12 figures, arXiv.org perpetual, non-exclusive license

Time series data is prevalent in a wide variety of real-world applications and it calls for trustworthy and explainable models for people to understand and fully trust decisions made by AI solutions. We consider the problem of building explainable classifiers from multi-variate time series data. A key criterion to understand such predictive models involves elucidating and quantifying the contribution of time varying input variables to the classification. Hence, we introduce a novel, modular, convolution-based feature extraction and attention mechanism that simultaneously identifies the variables as well as time intervals which determine the classifier output. We present results of extensive experiments with several benchmark data sets that show that the proposed method outperforms the state-of-the-art baseline methods on multi-variate time series classification task. The results of our case studies demonstrate that the variables and time intervals identified by the proposed method make sense relative to available domain knowledge.

This study explored how population mobility flows form commuting networks across US counties and influence the spread of COVID-19. We utilized 3-level mixed effects negative binomial regression models to estimate the impact of network COVID-19 exposure on county confirmed cases and deaths over time. We also conducted weighting-based analyses to estimate the causal effect of network exposure. Results showed that commuting networks matter for COVID-19 deaths and cases, net of spatial proximity, socioeconomic, and demographic factors. Different local racial and ethnic concentrations are also associated with unequal outcomes. These findings suggest that commuting is an important causal mechanism in the spread of COVID-19 and highlight the significance of interconnected of communities. The results suggest that local level mitigation and prevention efforts are more effective when complemented by similar efforts in the network of connected places. Implications for research on inequality in health and flexible work arrangements are discussed., Comment: Accepted for Presentation at The Population Association of America 2021

With the increasing adoption of predictive models trained using machine learning across a wide range of high-stakes applications, e.g., health care, security, criminal justice, finance, and education, there is a growing need for effective techniques for explaining such models and their predictions. We aim to address this problem in settings where the predictive model is a black box; That is, we can only observe the response of the model to various inputs, but have no knowledge about the internal structure of the predictive model, its parameters, the objective function, and the algorithm used to optimize the model. We reduce the problem of interpreting a black box predictive model to that of estimating the causal effects of each of the model inputs on the model output, from observations of the model inputs and the corresponding outputs. We estimate the causal effects of model inputs on model output using variants of the Rubin Neyman potential outcomes framework for estimating causal effects from observational data. We show how the resulting causal attribution of responsibility for model output to the different model inputs can be used to interpret the predictive model and to explain its predictions. We present results of experiments that demonstrate the effectiveness of our approach to the interpretation of black box predictive models via causal attribution in the case of deep neural network models trained on one synthetic data set (where the input variables that impact the output variable are known by design) and two real-world data sets: Handwritten digit classification, and Parkinson's disease severity prediction. Because our approach does not require knowledge about the predictive model algorithm and is free of assumptions regarding the black box predictive model except that its input-output responses be observable, it can be applied, in principle, to any black box predictive model.

Gaussian processes offer an attractive framework for predictive modeling from longitudinal data, i.e., irregularly sampled, sparse observations from a set of individuals over time. However, such methods have two key shortcomings: (i) They rely on ad hoc heuristics or expensive trial and error to choose the effective kernels, and (ii) They fail to handle multilevel correlation structure in the data. We introduce Longitudinal deep kernel Gaussian process regression (L-DKGPR), which to the best of our knowledge, is the only method to overcome these limitations by fully automating the discovery of complex multilevel correlation structure from longitudinal data. Specifically, L-DKGPR eliminates the need for ad hoc heuristics or trial and error using a novel adaptation of deep kernel learning that combines the expressive power of deep neural networks with the flexibility of non-parametric kernel methods. L-DKGPR effectively learns the multilevel correlation with a novel addictive kernel that simultaneously accommodates both time-varying and the time-invariant effects. We derive an efficient algorithm to train L-DKGPR using latent space inducing points and variational inference. Results of extensive experiments on several benchmark data sets demonstrate that L-DKGPR significantly outperforms the state-of-the-art longitudinal data analysis (LDA) methods., Comment: Paper accepted by 35th AAAI Conference on Artificial Intelligence

We consider the problem of learning causal relationships from relational data. Existing approaches rely on queries to a relational conditional independence (RCI) oracle to establish and orient causal relations in such a setting. In practice, queries to a RCI oracle have to be replaced by reliable tests for RCI against available data. Relational data present several unique challenges in testing for RCI. We study the conditions under which traditional iid-based conditional independence (CI) tests yield reliable answers to RCI queries against relational data. We show how to conduct CI tests against relational data to robustly recover the underlying relational causal structure. Results of our experiments demonstrate the effectiveness of our proposed approach., Comment: 14 pages

ProPublica's analysis of recidivism predictions produced by Correctional Offender Management Profiling for Alternative Sanctions (COMPAS) software tool for the task, has shown that the predictions were racially biased against African American defendants. We analyze the COMPAS data using a causal reformulation of the underlying algorithmic fairness problem. Specifically, we assess whether COMPAS exhibits racial bias against African American defendants using FACT, a recently introduced causality grounded measure of algorithmic fairness. We use the Neyman-Rubin potential outcomes framework for causal inference from observational data to estimate FACT from COMPAS data. Our analysis offers strong evidence that COMPAS exhibits racial bias against African American defendants. We further show that the FACT estimates from COMPAS data are robust in the presence of unmeasured confounding., Comment: Accepted for publication at the Thirty Fourth AAAI conference on Artificial Intelligence (AAAI-20)

We consider the problem of learning predictive models from longitudinal data, consisting of irregularly repeated, sparse observations from a set of individuals over time. Such data often exhibit {\em longitudinal correlation} (LC) (correlations among observations for each individual over time), {\em cluster correlation} (CC) (correlations among individuals that have similar characteristics), or both. These correlations are often accounted for using {\em mixed effects models} that include {\em fixed effects} and {\em random effects}, where the fixed effects capture the regression parameters that are shared by all individuals, whereas random effects capture those parameters that vary across individuals. However, the current state-of-the-art methods are unable to select the most predictive fixed effects and random effects from a large number of variables, while accounting for complex correlation structure in the data and non-linear interactions among the variables. We propose Longitudinal Multi-Level Factorization Machine (LMLFM), to the best of our knowledge, the first model to address these challenges in learning predictive models from longitudinal data. We establish the convergence properties, and analyze the computational complexity, of LMLFM. We present results of experiments with both simulated and real-world longitudinal data which show that LMLFM outperforms the state-of-the-art methods in terms of predictive accuracy, variable selection ability, and scalability to data with large number of variables. The code and supplemental material is available at \url{https://github.com/junjieliang672/LMLFM}., Comment: Thirty-Fourth AAAI Conference on Artificial Intelligence, accepted

The Dynamical Gaussian Process Latent Variable Models provide an elegant non-parametric framework for learning the low dimensional representations of the high-dimensional time-series. Real world observational studies, however, are often ill-conditioned: the observations can be noisy, not assuming the luxury of relatively complete and equally spaced like those in time series. Such conditions make it difficult to learn reasonable representations in the high dimensional longitudinal data set by way of Gaussian Process Latent Variable Model as well as other dimensionality reduction procedures. In this study, we approach the inference of Gaussian Process Dynamical Systems in Longitudinal scenario by augmenting the bound in the variational approximation to include systematic samples of the unseen observations. We demonstrate the usefulness of this approach on synthetic as well as the human motion capture data set.

Real-world graph applications, such as advertisements and product recommendations make profits based on accurately classify the label of the nodes. However, in such scenarios, there are high incentives for the adversaries to attack such graph to reduce the node classification performance. Previous work on graph adversarial attacks focus on modifying existing graph structures, which is infeasible in most real-world applications. In contrast, it is more practical to inject adversarial nodes into existing graphs, which can also potentially reduce the performance of the classifier. In this paper, we study the novel node injection poisoning attacks problem which aims to poison the graph. We describe a reinforcement learning based method, namely NIPA, to sequentially modify the adversarial information of the injected nodes. We report the results of experiments using several benchmark data sets that show the superior performance of the proposed method NIPA, relative to the existing state-of-the-art methods., Comment: Preprint, under review

Data from many real-world applications can be naturally represented by multi-view networks where the different views encode different types of relationships (e.g., friendship, shared interests in music, etc.) between real-world individuals or entities. There is an urgent need for methods to obtain low-dimensional, information preserving and typically nonlinear embeddings of such multi-view networks. However, most of the work on multi-view learning focuses on data that lack a network structure, and most of the work on network embeddings has focused primarily on single-view networks. Against this background, we consider the multi-view network representation learning problem, i.e., the problem of constructing low-dimensional information preserving embeddings of multi-view networks. Specifically, we investigate a novel Generative Adversarial Network (GAN) framework for Multi-View Network Embedding, namely MEGAN, aimed at preserving the information from the individual network views, while accounting for connectivity across (and hence complementarity of and correlations between) different views. The results of our experiments on two real-world multi-view data sets show that the embeddings obtained using MEGAN outperform the state-of-the-art methods on node classification, link prediction and visualization tasks., Comment: Proceedings of the Twenty-Eighth International Joint Conference on Artificial Intelligence, IJCAI-19

As virtually all aspects of our lives are increasingly impacted by algorithmic decision making systems, it is incumbent upon us as a society to ensure such systems do not become instruments of unfair discrimination on the basis of gender, race, ethnicity, religion, etc. We consider the problem of determining whether the decisions made by such systems are discriminatory, through the lens of causal models. We introduce two definitions of group fairness grounded in causality: fair on average causal effect (FACE), and fair on average causal effect on the treated (FACT). We use the Rubin-Neyman potential outcomes framework for the analysis of cause-effect relationships to robustly estimate FACE and FACT. We demonstrate the effectiveness of our proposed approach on synthetic data. Our analyses of two real-world data sets, the Adult income data set from the UCI repository (with gender as the protected attribute), and the NYC Stop and Frisk data set (with race as the protected attribute), show that the evidence of discrimination obtained by FACE and FACT, or lack thereof, is often in agreement with the findings from other studies. We further show that FACT, being somewhat more nuanced compared to FACE, can yield findings of discrimination that differ from those obtained using FACE., Comment: 7 pages, 2 figures, 2 tables.To appear in Proceedings of the International Conference on World Wide Web (WWW), 2019

We explore the use of a knowledge graphs, that capture general or commonsense knowledge, to augment the information extracted from images by the state-of-the-art methods for image captioning. The results of our experiments, on several benchmark data sets such as MS COCO, as measured by CIDEr-D, a performance metric for image captioning, show that the variants of the state-of-the-art methods for image captioning that make use of the information extracted from knowledge graphs can substantially outperform those that rely solely on the information extracted from images., Comment: Accepted by WACV'19

We propose Top-N-Rank, a novel family of list-wise Learning-to-Rank models for reliably recommending the N top-ranked items. The proposed models optimize a variant of the widely used discounted cumulative gain (DCG) objective function which differs from DCG in two important aspects: (i) It limits the evaluation of DCG only on the top N items in the ranked lists, thereby eliminating the impact of low-ranked items on the learned ranking function; and (ii) it incorporates weights that allow the model to leverage multiple types of implicit feedback with differing levels of reliability or trustworthiness. Because the resulting objective function is non-smooth and hence challenging to optimize, we consider two smooth approximations of the objective function, using the traditional sigmoid function and the rectified linear unit (ReLU). We propose a family of learning-to-rank algorithms (Top-N-Rank) that work with any smooth objective function. Then, a more efficient variant, Top-N-Rank.ReLU, is introduced, which effectively exploits the properties of ReLU function to reduce the computational complexity of Top-N-Rank from quadratic to linear in the average number of items rated by users. The results of our experiments using two widely used benchmarks, namely, the MovieLens data set and the Amazon Video Games data set demonstrate that: (i) The `top-N truncation' of the objective function substantially improves the ranking quality of the top N recommendations; (ii) using the ReLU for smoothing the objective function yields significant improvement in both ranking quality as well as runtime as compared to using the sigmoid; and (iii) Top-N-Rank.ReLU substantially outperforms the well-performing list-wise ranking methods in terms of ranking quality., Comment: paper accepted by the 2018 IEEE International Conference on Big Data

Real-world social networks and digital platforms are comprised of individuals (nodes) that are linked to other individuals or entities through multiple types of relationships (links). Sub-networks of such a network based on each type of link correspond to distinct views of the underlying network. In real-world applications, each node is typically linked to only a small subset of other nodes. Hence, practical approaches to problems such as node labeling have to cope with the resulting sparse networks. While low-dimensional network embeddings offer a promising approach to this problem, most of the current network embedding methods focus primarily on single view networks. We introduce a novel multi-view network embedding (MVNE) algorithm for constructing low-dimensional node embeddings from multi-view networks. MVNE adapts and extends an approach to single view network embedding (SVNE) using graph factorization clustering (GFC) to the multi-view setting using an objective function that maximizes the agreement between views based on both the local and global structure of the underlying multi-view graph. Our experiments with several benchmark real-world single view networks show that GFC-based SVNE yields network embeddings that are competitive with or superior to those produced by the state-of-the-art single view network embedding methods when the embeddings are used for labeling unlabeled nodes in the networks. Our experiments with several multi-view networks show that MVNE substantially outperforms the single view methods on integrated view and the state-of-the-art multi-view methods. We further show that even when the goal is to predict labels of nodes within a single target view, MVNE outperforms its single-view counterpart suggesting that the MVNE is able to extract the information that is useful for labeling nodes in the target view from the all of the views., Comment: ICDMW2018 -- IEEE International Conference on Data Mining workshop on Graph Analytics

Many machine learning, statistical inference, and portfolio optimization problems require minimization of a composition of expected value functions (CEVF). Of particular interest is the finite-sum versions of such compositional optimization problems (FS-CEVF). Compositional stochastic variance reduced gradient (C-SVRG) methods that combine stochastic compositional gradient descent (SCGD) and stochastic variance reduced gradient descent (SVRG) methods are the state-of-the-art methods for FS-CEVF problems. We introduce compositional stochastic average gradient descent (C-SAG) a novel extension of the stochastic average gradient method (SAG) to minimize composition of finite-sum functions. C-SAG, like SAG, estimates gradient by incorporating memory of previous gradient information. We present theoretical analyses of C-SAG which show that C-SAG, like SAG, and C-SVRG, achieves a linear convergence rate when the objective function is strongly convex; However, C-CAG achieves lower oracle query complexity per iteration than C-SVRG. Finally, we present results of experiments showing that C-SAG converges substantially faster than full gradient (FG), as well as C-SVRG.

Advances in Artificial Intelligence require progress across all of computer science., Comment: 7 pages, Computing Community Consortium White Paper

Progress in many domains increasingly benefits from our ability to view the systems through a computational lens, i.e., using computational abstractions of the domains; and our ability to acquire, share, integrate, and analyze disparate types of data. These advances would not be possible without the advanced data and computational cyberinfrastructure and tools for data capture, integration, analysis, modeling, and simulation. However, despite, and perhaps because of, advances in "big data" technologies for data acquisition, management and analytics, the other largely manual, and labor-intensive aspects of the decision making process, e.g., formulating questions, designing studies, organizing, curating, connecting, correlating and integrating crossdomain data, drawing inferences and interpreting results, have become the rate-limiting steps to progress. Advancing the capability and capacity for evidence-based improvements in science, engineering, and public policy requires support for (1) computational abstractions of the relevant domains coupled with computational methods and tools for their analysis, synthesis, simulation, visualization, sharing, and integration; (2) cognitive tools that leverage and extend the reach of human intellect, and partner with humans on all aspects of the activity; (3) nimble and trustworthy data cyber-infrastructures that connect, manage a variety of instruments, multiple interrelated data types and associated metadata, data representations, processes, protocols and workflows; and enforce applicable security and data access and use policies; and (4) organizational and social structures and processes for collaborative and coordinated activity across disciplinary and institutional boundaries., Comment: A Computing Community Consortium (CCC) white paper, 9 pages. arXiv admin note: text overlap with arXiv:1604.02006

Advances in data analytics bring with them civil rights implications. Data-driven and algorithmic decision making increasingly determine how businesses target advertisements to consumers, how police departments monitor individuals or groups, how banks decide who gets a loan and who does not, how employers hire, how colleges and universities make admissions and financial aid decisions, and much more. As data-driven decisions increasingly affect every corner of our lives, there is an urgent need to ensure they do not become instruments of discrimination, barriers to equality, threats to social justice, and sources of unfairness. In this paper, we argue for a concrete research agenda aimed at addressing these concerns, comprising five areas of emphasis: (i) Determining if models and modeling procedures exhibit objectionable bias; (ii) Building awareness of fairness into machine learning methods; (iii) Improving the transparency and control of data- and model-driven decision making; (iv) Looking beyond the algorithm(s) for sources of bias and unfairness-in the myriad human decisions made during the problem formulation and modeling process; and (v) Supporting the cross-disciplinary scholarship necessary to do all of that well., Comment: A Computing Community Consortium (CCC) white paper, 8 pages

The emergence of "big data" offers unprecedented opportunities for not only accelerating scientific advances but also enabling new modes of discovery. Scientific progress in many disciplines is increasingly enabled by our ability to examine natural phenomena through the computational lens, i.e., using algorithmic or information processing abstractions of the underlying processes; and our ability to acquire, share, integrate and analyze disparate types of data. However, there is a huge gap between our ability to acquire, store, and process data and our ability to make effective use of the data to advance discovery. Despite successful automation of routine aspects of data management and analytics, most elements of the scientific process currently require considerable human expertise and effort. Accelerating science to keep pace with the rate of data acquisition and data processing calls for the development of algorithmic or information processing abstractions, coupled with formal methods and tools for modeling and simulation of natural processes as well as major innovations in cognitive tools for scientists, i.e., computational tools that leverage and extend the reach of human intellect, and partner with humans on a broad range of tasks in scientific discovery (e.g., identifying, prioritizing formulating questions, designing, prioritizing and executing experiments designed to answer a chosen question, drawing inferences and evaluating the results, and formulating new questions, in a closed-loop fashion). This calls for concerted research agenda aimed at: Development, analysis, integration, sharing, and simulation of algorithmic or information processing abstractions of natural processes, coupled with formal methods and tools for their analyses and simulation; Innovations in cognitive tools that augment and extend human intellect and partner with humans in all aspects of science., Comment: Computing Community Consortium (CCC) white paper, 17 pages

Maier et al. (2010) introduced the relational causal model (RCM) for representing and inferring causal relationships in relational data. A lifted representation, called abstract ground graph (AGG), plays a central role in reasoning with and learning of RCM. The correctness of the algorithm proposed by Maier et al. (2013a) for learning RCM from data relies on the soundness and completeness of AGG for relational d-separation to reduce the learning of an RCM to learning of an AGG. We revisit the definition of AGG and show that AGG, as defined in Maier et al. (2013b), does not correctly abstract all ground graphs. We revise the definition of AGG to ensure that it correctly abstracts all ground graphs. We further show that AGG representation is not complete for relational d-separation, that is, there can exist conditional independence relations in an RCM that are not entailed by AGG. A careful examination of the relationship between the lack of completeness of AGG for relational d-separation and faithfulness conditions suggests that weaker notions of completeness, namely adjacency faithfulness and orientation faithfulness between an RCM and its AGG, can be used to learn an RCM from data., Comment: Workshop on Advances in Causal Inference, Conference on Uncertainty in Artificial Intelligence, 2015

We present CRISNER (Conditional & Relative Importance Statement Network PrEference Reasoner), a tool that provides practically efficient as well as exact reasoning about qualitative preferences in popular ceteris paribus preference languages such as CP-nets, TCP-nets, CP-theories, etc. The tool uses a model checking engine to translate preference specifications and queries into appropriate Kripke models and verifiable properties over them respectively. The distinguishing features of the tool are: (1) exact and provably correct query answering for testing dominance, consistency with respect to a preference specification, and testing equivalence and subsumption of two sets of preferences; (2) automatic generation of proofs evidencing the correctness of answer produced by CRISNER to any of the above queries; (3) XML inputs and outputs that make it portable and pluggable into other applications. We also describe the extensible architecture of CRISNER, which can be extended to new reference formalisms based on ceteris paribus semantics that may be developed in the future., Comment: 15 pages

Many applications, e.g., Web service composition, complex system design, team formation, etc., rely on methods for identifying collections of objects or entities satisfying some functional requirement. Among the collections that satisfy the functional requirement, it is often necessary to identify one or more collections that are optimal with respect to user preferences over a set of attributes that describe the non-functional properties of the collection. We develop a formalism that lets users express the relative importance among attributes and qualitative preferences over the valuations of each attribute. We define a dominance relation that allows us to compare collections of objects in terms of preferences over attributes of the objects that make up the collection. We establish some key properties of the dominance relation. In particular, we show that the dominance relation is a strict partial order when the intra-attribute preference relations are strict partial orders and the relative importance preference relation is an interval order. We provide algorithms that use this dominance relation to identify the set of most preferred collections. We show that under certain conditions, the algorithms are guaranteed to return only (sound), all (complete), or at least one (weakly complete) of the most preferred collections. We present results of simulation experiments comparing the proposed algorithms with respect to (a) the quality of solutions (number of most preferred solutions) produced by the algorithms, and (b) their performance and efficiency. We also explore some interesting conjectures suggested by the results of our experiments that relate the properties of the user preferences, the dominance relation, and the algorithms.

We present two algorithms for learning the structure of a Markov network from data: GSMN* and GSIMN. Both algorithms use statistical independence tests to infer the structure by successively constraining the set of structures consistent with the results of these tests. Until very recently, algorithms for structure learning were based on maximum likelihood estimation, which has been proved to be NP-hard for Markov networks due to the difficulty of estimating the parameters of the network, needed for the computation of the data likelihood. The independence-based approach does not require the computation of the likelihood, and thus both GSMN* and GSIMN can compute the structure efficiently (as shown in our experiments). GSMN* is an adaptation of the Grow-Shrink algorithm of Margaritis and Thrun for learning the structure of Bayesian networks. GSIMN extends GSMN* by additionally exploiting Pearls well-known properties of the conditional independence relation to infer novel independences from known ones, thus avoiding the performance of statistical tests to estimate them. To accomplish this efficiently GSIMN uses the Triangle theorem, also introduced in this work, which is a simplified version of the set of Markov axioms. Experimental comparisons on artificial and real-world data sets show GSIMN can yield significant savings with respect to GSMN*, while generating a Markov network with comparable or in some cases improved quality. We also compare GSIMN to a forward-chaining implementation, called GSIMN-FCH, that produces all possible conditional independences resulting from repeatedly applying Pearls theorems on the known conditional independence tests. The results of this comparison show that GSIMN, by the sole use of the Triangle theorem, is nearly optimal in terms of the set of independences tests that it infers.

We introduce z-transportability, the problem of estimating the causal effect of a set of variables X on another set of variables Y in a target domain from experiments on any subset of controllable variables Z where Z is an arbitrary subset of observable variables V in a source domain. z-Transportability generalizes z-identifiability, the problem of estimating in a given domain the causal effect of X on Y from surrogate experiments on a set of variables Z such that Z is disjoint from X;. z-Transportability also generalizes transportability which requires that the causal effect of X on Y in the target domain be estimable from experiments on any subset of all observable variables in the source domain. We first generalize z-identifiability to allow cases where Z is not necessarily disjoint from X. Then, we establish a necessary and sufficient condition for z-transportability in terms of generalized z-identifiability and transportability. We provide a correct and complete algorithm that determines whether a causal effect is z-transportable; and if it is, produces a transport formula, that is, a recipe for estimating the causal effect of X on Y in the target domain using information elicited from the results of experimental manipulations of Z in the source domain and observational data from the target domain. Our results also show that do-calculus is complete for z-transportability., Comment: Appears in Proceedings of the Twenty-Ninth Conference on Uncertainty in Artificial Intelligence (UAI2013)