This paper focuses on the computational complexity of computing empirical plug-in estimates for causal effect queries. Given a causal graph and observational data, any identifiable causal query can be estimated from an expression over the observed variables, called the estimand. The estimand can then be evaluated by plugging in probabilities computed empirically from data. In contrast to conventional wisdom, which assumes that high dimensional probabilistic functions will lead to exponential evaluation time of the estimand. We show that computation can be done efficiently, potentially in time linear in the data size, depending on the estimand's hypergraph. In particular, we show that both the treewidth and hypertree width of the estimand's structure bound the evaluation complexity of the plug-in estimands, analogous to their role in the complexity of probabilistic inference in graphical models. Often, the hypertree width provides a more effective bound, since the empirical distributions are sparse.

The long-standing goal of creating a comprehensive, multi-purpose knowledge resource, reminiscent of the 1984 Cyc project, still persists in AI. Despite the success of knowledge resources like WordNet, ConceptNet, Wolfram|Alpha and other commercial knowledge graphs, verifiable, general-purpose widely available sources of knowledge remain a critical deficiency in AI infrastructure. Large language models struggle due to knowledge gaps; robotic planning lacks necessary world knowledge; and the detection of factually false information relies heavily on human expertise. What kind of knowledge resource is most needed in AI today? How can modern technology shape its development and evaluation? A recent AAAI workshop gathered over 50 researchers to explore these questions. This paper synthesizes our findings and outlines a community-driven vision for a new knowledge infrastructure. In addition to leveraging contemporary advances in knowledge representation and reasoning, one promising idea is to build an open engineering framework to exploit knowledge modules effectively within the context of practical applications. Such a framework should include sets of conventions and social structures that are adopted by contributors.

Monte Carlo methods are powerful tools for solving problems involving complex probability distributions. Despite their versatility, these methods often suffer from inefficiencies, especially when dealing with rare events. As such, importance sampling emerged as a prominent technique for alleviating these challenges. Recently, a new scheme called Abstraction Sampling was developed that incorporated stratification to importance sampling over graphical models. However, existing work only explored a limited set of abstraction functions that guide stratification. This study introduces three new classes of abstraction functions combined with seven distinct partitioning schemes, resulting in twenty-one new abstraction functions, each motivated by theory and intuition from both search and sampling domains. An extensive empirical analysis on over 400 problems compares these new schemes highlighting several well-performing candidates.

The standard approach to answering an identifiable causal-effect query (e.g., P(Y|do(X)) given a causal diagram and observational data is to first generate an estimand, or probabilistic expression over the observable variables, which is then evaluated using the observational data. In this paper, we propose an alternative paradigm for answering causal-effect queries over discrete observable variables. We propose to instead learn the causal Bayesian network and its confounding latent variables directly from the observational data. Then, efficient probabilistic graphical model (PGM) algorithms can be applied to the learned model to answer queries. Perhaps surprisingly, we show that this model completion learning approach can be more effective than estimand approaches, particularly for larger models in which the estimand expressions become computationally difficult. We illustrate our method’s potential using a benchmark collection of Bayesian networks and synthetically generated causal models.

Spatial evolutionary games are used to model large systems of interacting agents. In earlier work, a method was developed using Bayesian Networks to approximate the population dynamics in these games. One advantage of that approach is that one can smoothly adjust the size of the network to get more accurate approximations. However, scaling the method up can be intractable if the number of strategies in the evolutionary game increases. In this paper, we propose a new method for computing more accurate approximations by using surrogate Bayesian Networks. Instead of doing inference on larger networks directly, we do it on a much smaller surrogate network extended with parameters that exploit the symmetry inherent to the domain. We learn the parameters on the surrogate network using KL-divergence as the loss function. We illustrate the value of this method empirically through a comparison on several evolutionary games.

Scientific computing has experienced a surge empowered by advancements in technologies such as neural networks. However, certain important tasks are less amenable to these technologies, benefiting from innovations to traditional inference schemes. One such task is protein re-design. Recently a new re-design algorithm, AOBB-K*, was introduced and was competitive with state-of-the-art BBK* on small protein re-design problems. However, AOBB-K* did not scale well. In this work we focus on scaling up AOBB-K* and introduce three new versions: AOBB-K*-b (boosted), AOBB-K*-DH (with dynamic heuristics), and AOBB-K*-UFO (with underflow optimization) that significantly enhance scalability.

The standard approach to answering a causal query (e.g., P(Y|do(X)) when given a causal diagram and observational data is to first generate an estimand, which is an expression over the observable variables, if the query is identifiable. The estimand is then evaluated from the observational data. In this paper, we propose an alternative paradigm for answering causal queries over discrete observable variables. We suggest learning the full causal Bayesian network containing latent variables from the observational data. Once a full model is available, Probabilistic Graphical Model (PGM) algorithms developed over the past three decades can be applied to answer the causal query. We present this idea and provide analysis, demonstrating that this approach can be far more effective than the estimand-based approach with plug-in estimation, when the diagram has a low treewidth. Our analysis and experiments illustrate the potential of this approach over a collection of synthetically generated causal models.

The importance of designing proteins, such as high affinity antibodies, has become ever more apparent. Computational Protein Design can cast such design problems as optimization tasks with the objective of maximizing K*, an approximation of binding affinity. Here we lay out a graphical model framework for K* optimization that enables use of compact AND/OR search algorithms. We designed an AND/OR branch-and-bound algorithm, AOBB-K*, for optimizing K* that is guided by a new K* heuristic and can incorporate specialized performance improvements with theoretical guarantees. As AOBB-K* is inspired by algorithms from the well studied task of Marginal MAP, this work provides a foundation for harnessing advancements in state-of-the-art mixed inference schemes and adapting them to protein design.

The importance of designing proteins, such as high affinity antibodies, has become ever more apparent. Computational Protein Design can cast such design problems as optimization tasks with the objective of maximizing K*, an approximation of binding affinity. Here we lay out a graphical model framework for K* optimization that enables use of compact AND/OR search algorithms. We designed an AND/OR branch-and-bound algorithm, AOBBK*, for optimizing K* that is guided by a new K* heuristic and can incorporate specialized performance improvements with theoretical guarantees. As AOBB-K* is inspired by algorithms from the well studied task of Marginal MAP, this work provides a foundation for harnessing advancements in state-of-the-art mixed inference schemes and adapting them to protein design.

Bayesian Networks are useful for analyzing the properties of systems with large populations of interacting agents (e.g., in social modeling applications and distributed service applications). These networks typically have large functions (CPTs), making exact inference intractable. However, often these models have additive symmetry. In this paper we show how summation-based CPTs, especially in the presence of symmetry, can be computed efficiently through the usage of the Fast Fourier Transform (FFT). In particular, we propose an efficient method using the FFT for reducing the size of Conditional Probability Tables (CPTs) in Bayesian Networks with summation-based causal independence (CI). We show how to apply it directly towards the acceleration of Bucket Elimination, and we subsequently provide experimental results demonstrating the computational speedup provided by our method.

The importance of designing proteins, such as high affinity antibodies, has become ever more appar-ent. Computational Protein Design can cast such design problems as optimization tasks with the objective of maximizing K * , an approximation of binding affinity. Here we lay out a graphical model framework for K * optimization that enables use of compact AND/OR search algorithms. We designed an AND/OR branch-and-bound algorithm, AOBB-K * , for optimizing K * that is guided by a new K * heuristic and can incorporate specialized performance improvements with theoretical guarantees. As AOBB-K * is inspired by algorithms from the well studied task of Marginal MAP, this work provides a foundation for harnessing advancements in state-of-the-art mixed inference schemes and adapting them to protein design.

A major limiting factor in graphical model inference is the complexity of computing the partition function. Exact message-passing algorithms such as Bucket Elimination (BE) require exponential memory to compute the partition function; therefore, approximations are necessary. In this paper, we build upon a recently introduced methodology called Deep Bucket Elimination (DBE) that uses classical Neural Networks to approximate messages generated by BE for large buckets. The main feature of our new scheme, renamed NeuroBE, is that it customizes the architecture of the neural networks, their learning process and in particular, adapts the loss function to the internal form or distribution of messages. Our experiments demonstrate significant improvements in accuracy and time compared with the earlier DBE scheme.

Evolutionary Game Theory is an application of game theory to evolving populations of organisms. Of recent interest are EGT models situated on structured populations or spatial evolutionary games. Due to the complexity added by introducing a population structure, model analysis is usually performed through agent-based Monte-Carlo simulations. However, it can be difficult to obtain desired quantities of interest from these simulations due to stochastic effects. We define a framework for modeling spatial evolutionary games using Dynamic Bayesian Networks that capture the underlying stochastic process. The resulting Dynamic Bayesian Networks can be queried for quantities of interest by performing exact inference on the network. We then propose a method for producing approximations of the spatial evolutionary game through the truncation of the corresponding DBN, taking advantage of the high symmetry of the model. This method generalizes mean-field and pair approximations in the literature for spatial evolutionary games. Furthermore, we show empirical results demonstrating the capability of the method to obtain much better accuracy than pair approximation with respect to stochastic simulations.

A major limiting factor in graphical model inference is the complexity of computing the partition function. Exact message-passing algorithms such as Bucket Elimination (BE) require exponentially high levels of memory to compute the partition function, therefore approximations are necessary. In this paper, we build upon a recently introduced methodology called Deep Bucket Elimination (DBE) that uses classical Neural Networks (NNs) to approximate messages generated by BE when buckets have large memory requirements. The main feature of our new scheme called NeuroBE is that it customizes the architecture and learning of the NNs to the message size and its distribution. We also explore a new loss function for training taking into account the estimated message cost distribution. Our experiments demonstrate that these enhancements provide significant improvements over DBE in both time and accuracy. We also study the impact of the messages local errors on the global accuracy of the estimate of the partition function.

Influence diagrams provide a modeling and inference framework for sequential decision problems, representing the probabilistic knowledge by a Bayesian network and the preferences of an agent by utility functions over the random variables and decision variables. Computing the maximum expected utility (MEU) and the optimizing policy is exponential in the constrained induced width and therefore is notoriously difficult for larger models. In this paper, we develop a new bounding scheme for MEU that applies partitioning based approximations on top of the decomposition scheme called a multi-operator cluster DAG for influence diagrams that is more sensitive to the underlying structure of the model than the classical join-tree decomposition of influence diagrams. Our bounding scheme utilizes a cost-shifting mechanism to tighten the bound further. We demonstrate the effectiveness of the proposed scheme on various hard benchmarks.

Bucket Elimination (BE) is a universal inference scheme that can solve most tasks over probabilistic and deterministic graphical models exactly.However, it often requires exponentially high levels of memory (in the induced-width) preventing its execution. In the spirit of exploiting Deep Learning for inference tasks, in this paper, we will use neural networks to approximate BE.The resulting Deep Bucket Elimination (DBE) algorithm is developed for computing the partition function.We provide a proof-of-concept empirically using instances from several different benchmarks, showing that DBE can be a more accurate approximation than current state-of-the-art approaches for approximating BE (e.g. the mini-bucket schemes), especially when problems are sufficiently hard.

Weighted search was explored significantly in recent years for path-finding problems, but until now was barely considered for optimization tasks such as MPE/MAP and Weighted CSPs. An important virtue of weighted search schemes, especially in the context of anytime search, is that they are w-optimal, i.e. when terminated, they return a weight w, and a solution cost C, such that C ≤ w · C*, where C* is the optimal cost. In this paper we introduce Weighted Branch and Bound (WBB) for graphical models and provide a broad empirical evaluation of its performance compared with one of the best unweighted anytime search scheme, BRAOBB (won Pascal 2011 competition). We also compare against weighted best-first (WBF). Our results show that W BB can be superior to both unweighted BB and to weighted BF on a significant number of instances. We also illustrate the benefit of weighted search in providing suboptimality relative error bounds.

Influence diagrams (IDs) are graphical models for representing and reasoning with sequential decision-making problems under uncertainty. Limited memory influence diagrams (LIMIDs) model a decision-maker (DM) who forgets the history in the course of making a sequence of decisions. The standard inference task in IDs and LIMIDs is to compute the maximum expected utility (MEU), which is one of the most challenging tasks in graphical models. We present a model decomposition framework in both IDs and LIMIDs, which we call submodel decomposition that generates a tree of single-stage decision problems through a tree clustering scheme. We also develop a valuation algebra over the submodels that leads to a hierarchical message passing algorithm that propagates conditional expected utility functions over a submodel-tree as external messages. We show that the overall complexity is bounded by the maximum tree-width over the submodels, common in graphical model algorithms. Finally, we present a new method for computing upper bounds over a submodel-tree by first exponentiating the utility functions yielding a standard probabilistic graphical model as an upper bound and then applying standard variational upper bounds for the marginal MAP inference, yielding tighter upper bounds compared with state-of-the-art bounding schemes for the MEU task.

Abstraction Sampling (AS) is a recently introduced enhancement of Importance Sampling that exploits stratification by using a notion of abstractions: groupings of similar nodes into abstract states. It was previously shown that AS performs particularly well when sampling over an AND/OR search space; however, existing schemes were limited to ``proper'' abstractions in order to ensure unbiasedness, severely hindering scalability. In this paper, we introduce AOAS, a new Abstraction Sampling scheme on AND/OR search spaces that allow more flexible use of abstractions by circumventing the properness requirement. We analyze the properties of this new algorithm and, in an extensive empirical evaluation on five benchmarks, over 480 problems, and comparing against other state of the art algorithms, illustrate AOAS's properties and show that it provides a far more powerful and competitive Abstraction Sampling framework.