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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, we show that estimand evaluation 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, analogous to their role in bounding the complexity of inference in probabilistic graphical models. In settings with high dimensional functions, the hypertree width often provides a more effective bound, since the empirical distributions are sparse. 

The standard approach to answering an identifiable causaleffect 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 

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 newclasses 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 onover 400problemscomparesthese newschemes highlighting several well-performing candidates. 

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. 

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\textsuperscript{*}}, was introduced and was competitive with state-of-the-art {BBK\textsuperscript{*}} on small protein re-design problems. However, {AOBB-K\textsuperscript{*}} did not scale well. In this work, we focus on scaling up {AOBB-K\textsuperscript{*}} and introduce three new versions: {AOBB-K\textsuperscript{*}}-b (boosted), {AOBB-K\textsuperscript{*}}-{DH} (with dynamic heuristics), and {AOBB-K\textsuperscript{*}}-{UFO} (with underflow optimization) that significantly enhance scalability. 

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. 

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. 

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.