Autonomous Experimentation Platforms (AEPs) are advanced manufacturing platforms that, under intelligent control, can sequentially search the material design space (MDS) and identify parameters with the desired properties. At the heart of the intelligent control of these AEPs is the policy guiding the sequential experiments, which is to choose the location to carry out the next experiment. In such cases, a balance between exploitation and exploration must be achieved. A Bayesian Optimization (BO) framework with Expected Improvement based (EI-based) acquisition function can effectively search the MDS and guide where to conduct the next experiments so that the underlying relationship can be identified with a smaller number of experiments. The traditional BO framework tries to optimize a black box objective function in a sequential manner by relying on a single model. However, this single-model approach does not account for model uncertainty. Bayesian Model Averaging (BMA) addresses this issue by working with multiple models and thus considering the uncertainty in the models. In this work, we first apply the conventional BO algorithm with the most popular EI-based experiment policy in a real-life fatigue dataset for steel to predict the fatigue strength of steel. Afterward, we apply BMA to the same dataset by working with a set of predictive models and compare the performance of BMA with the traditional BO algorithm, which relies on a single model for approximation. We compare the results in terms of RMSE and find that BMA performs better than EI-based BO in the prediction task by considering the model uncertainty in its framework.

The standard paradigm of neural language generation adopts maximum likelihood estimation (MLE) as the optimizing method. From a distributional view, MLE in fact minimizes the Kullback-Leibler divergence (KLD) between the distribution of the real data and that of the model. However, this approach forces the model to distribute non-zero (sometimes large) probability mass to all training samples regardless of their quality. Moreover, in the attempt to cover the low-probability regions in the data distribution, the model systematically overestimates the probability of corrupted text sequences, which we conjecture is one of the main reasons for text degeneration during autoregressive decoding. To remedy this problem, we leverage the total variation distance (TVD) with its robustness to outliers, and develop practical bounds to apply it to language generation. Then, we introduce the TaiLr objective that balances the tradeoff of estimating TVD. Intuitively, TaiLr downweights real data samples that have low model probabilities with tunable penalization intensity. Experimental results show that our method alleviates the overestimation of degenerated sequences without sacrificing diversity and improves generation quality on a wide range of text generation tasks.

We present Q-Cogni, an algorithmically integrated causal reinforcement learning framework that redesigns Q-Learning with an autonomous causal structure discovery method to improve the learning process with causal inference. Q-Cogni achieves optimal learning with a pre-learned structural causal model of the environment that can be queried during the learning process to infer cause-and-effect relationships embedded in a state-action space. We leverage on the sample efficient techniques of reinforcement learning, enable reasoning about a broader set of policies and bring higher degrees of interpretability to decisions made by the reinforcement learning agent. We apply Q-Cogni on the Vehicle Routing Problem (VRP) and compare against state-of-the-art reinforcement learning algorithms. We report results that demonstrate better policies, improved learning efficiency and superior interpretability of the agent's decision making. We also compare this approach with traditional shortest-path search algorithms and demonstrate the benefits of our causal reinforcement learning framework to high dimensional problems. Finally, we apply Q-Cogni to derive optimal routing decisions for taxis in New York City using the Taxi & Limousine Commission trip record data and compare with shortest-path search, reporting results that show 85% of the cases with an equal or better policy derived from Q-Cogni in a real-world domain.

Crowdsourcing has been widely used to efficiently obtain labeled datasets for supervised learning from large numbers of human resources at low cost. However, one of the technical challenges in obtaining high-quality results from crowdsourcing is dealing with the variability and bias caused by the fact that it is humans execute the work, and various studies have addressed this issue to improve the quality by integrating redundantly collected responses. In this study, we focus on the observation bias in crowdsourcing. Variations in the frequency of worker responses and the complexity of tasks occur, which may affect the aggregation results when they are correlated with the quality of the responses. We also propose statistical aggregation methods for crowdsourcing responses that are combined with an observational data bias removal method used in causal inference. Through experiments using both synthetic and real datasets with/without artificially injected spam and colluding workers, we verify that the proposed method improves the aggregation accuracy in the presence of strong observation biases and robustness to both spam and colluding workers.

Autonomous vehicles face the problem of optimizing the expected performance of subsequent maneuvers while bounding the risk of collision with surrounding dynamic obstacles. These obstacles, such as agent vehicles, often exhibit stochastic transitions that should be accounted for in a timely and safe manner. The Constrained Stochastic Shortest Path problem (C-SSP) is a formalism for planning in stochastic environments under certain types of operating constraints. While C-SSP allows specifying constraints in the planning problem, it does not allow for bounding the probability of constraint violation, which is desired in safety-critical applications. This work's first contribution is an exact integer linear programming formulation for Chance-constrained SSP (CC-SSP) that attains deterministic policies. Second, a randomized rounding procedure is presented for stochastic policies. Third, we show that the CC-SSP formalism can be generalized to account for constraints that span through multiple time steps. Evaluation results show the usefulness of our approach in benchmark problems compared to existing approaches.

In this paper, based on the spirit of Fitted Q-Iteration (FQI), we propose a Gauss-Newton Temporal Difference (GNTD) method to solve the Q-value estimation problem with function approximation. In each iteration, unlike the original FQI that solves a nonlinear least square subproblem to fit the Q-iteration, the GNTD method can be viewed as an \emph{inexact} FQI that takes only one Gauss-Newton step to optimize this subproblem, which is much cheaper in computation. Compared to the popular Temporal Difference (TD) learning, which can be viewed as taking a single gradient descent step to FQI's subproblem per iteration, the Gauss-Newton step of GNTD better retains the structure of FQI and hence leads to better convergence. In our work, we derive the finite-sample non-asymptotic convergence of GNTD under linear, neural network, and general smooth function approximations. In particular, recent works on neural TD only guarantee a suboptimal $\mathcal{\mathcal{O}}(\epsilon^{-4})$ sample complexity, while GNTD obtains an improved complexity of $\tilde{\mathcal{O}}(\epsilon^{-2})$. Finally, we validate our method via extensive experiments in both online and offline RL problems. Our method exhibits both higher rewards and faster convergence than TD-type methods, including DQN.

Reversible jump Markov chain Monte Carlo (RJMCMC) proposals that achieve reasonable acceptance rates and mixing are notoriously difficult to design in most applications. Inspired by recent advances in deep neural network-based normalizing flows and density estimation, we demonstrate an approach to enhance the efficiency of RJMCMC sampling by performing transdimensional jumps involving reference distributions. In contrast to other RJMCMC proposals, the proposed method is the first to apply a non-linear transport-based approach to construct efficient proposals between models with complicated dependency structures. It is shown that, in the setting where exact transports are used, our RJMCMC proposals have the desirable property that the acceptance probability depends only on the model probabilities. Numerical experiments demonstrate the efficacy of the approach.

In autonomous robotic decision-making under uncertainty, the tradeoff between exploitation and exploration of available options must be considered. If secondary information associated with options can be utilized, such decision-making problems can often be formulated as contextual multi-armed bandits (CMABs). In this study, we apply active inference, which has been actively studied in the field of neuroscience in recent years, as an alternative action selection strategy for CMABs. Unlike conventional action selection strategies, it is possible to rigorously evaluate the uncertainty of each option when calculating the expected free energy (EFE) associated with the decision agent's probabilistic model, as derived from the free-energy principle. We specifically address the case where a categorical observation likelihood function is used, such that EFE values are analytically intractable. We introduce new approximation methods for computing the EFE based on variational and Laplace approximations. Extensive simulation study results demonstrate that, compared to other strategies, active inference generally requires far fewer iterations to identify optimal options and generally achieves superior cumulative regret, for relatively low extra computational cost.

Diffusion generative models have recently been applied to domains where the available data can be seen as a discretization of an underlying function, such as audio signals or time series. However, these models operate directly on the discretized data, and there are no semantics in the modeling process that relate the observed data to the underlying functional forms. We generalize diffusion models to operate directly in function space by developing the foundational theory for such models in terms of Gaussian measures on Hilbert spaces. A significant benefit of our function space point of view is that it allows us to explicitly specify the space of functions we are working in, leading us to develop methods for diffusion generative modeling in Sobolev spaces. Our approach allows us to perform both unconditional and conditional generation of function-valued data. We demonstrate our methods on several synthetic and real-world benchmarks.

While generation of synthetic data under differential privacy (DP) has received a lot of attention in the data privacy community, analysis of synthetic data has received much less. Existing work has shown that simply analysing DP synthetic data as if it were real does not produce valid inferences of population-level quantities. For example, confidence intervals become too narrow, which we demonstrate with a simple experiment. We tackle this problem by combining synthetic data analysis techniques from the field of multiple imputation (MI), and synthetic data generation using noise-aware (NA) Bayesian modeling into a pipeline NA+MI that allows computing accurate uncertainty estimates for population-level quantities from DP synthetic data. To implement NA+MI for discrete data generation using the values of marginal queries, we develop a novel noise-aware synthetic data generation algorithm NAPSU-MQ using the principle of maximum entropy. Our experiments demonstrate that the pipeline is able to produce accurate confidence intervals from DP synthetic data. The intervals become wider with tighter privacy to accurately capture the additional uncertainty stemming from DP noise.