Ayush Bharti

William Laplante, Yuga Hikida, Charita Dellaporta et al.

Simulation-based inference with neural posterior estimation (NPE) often yields overconfident and unreliable posteriors under limited simulation budgets. To address this, we propose DRO-NPE, a distributionally robust approach that replaces the standard NPE objective with a worst-case loss over a Wasserstein ambiguity set. We introduce KL-based metrics for miscoverage and miscalibration, and use these to show that the DRO-NPE objective controls overfitting and reduces posterior overconfidence. Our method is tractable, parallelisable, and readily integrates with standard normalising flows. Across benchmark SBI tasks, DRO-NPE consistently improves coverage and calibration, while narrowing the gap between empirical and population NPE loss, leading to more reliable inference in low-simulation regimes.

Yujia Guo, Daolang Huang, Xinyu Zhang et al.

Bayesian experimental design (BED) is a principled framework for data-efficient design of sequential experiments. However, existing BED methods are unable to adapt to dynamic constraints inherent in real-world tasks due to budget limitations, varying costs, or physical constraints that restrict how designs evolve over time. In this paper, we introduce a novel approach to BED that enables constrained optimization of experimental designs by combining offline pre-training of an amortized policy and a posterior network with online multi-step lookahead planning using scenario trees. We empirically demonstrate that our method yields substantially more informative design sequences than existing methods across a range of constrained BED tasks, while incurring only a modest additional computational overhead.

Sabina J. Sloman, Ayush Bharti, Julien Martinelli et al.

In many settings, such as scientific inference, optimization, and transfer learning, the learner has a well-defined objective, which can be treated as estimation of a target parameter, and no intrinsic interest in characterizing the entire data-generating process. Usually, the learner must also contend with additional sources of uncertainty or variables -- with nuisance parameters. Bayesian active learning, or sequential optimal experimental design, can straightforwardly accommodate the presence of nuisance parameters, and so is a natural active learning framework for such problems. However, the introduction of nuisance parameters can lead to bias in the Bayesian learner's estimate of the target parameters, a phenomenon we refer to as negative interference. We characterize the threat of negative interference and how it fundamentally changes the nature of the Bayesian active learner's task. We show that the extent of negative interference can be extremely large, and that accurate estimation of the nuisance parameters is critical to reducing it. The Bayesian active learner is confronted with a dilemma: whether to spend a finite acquisition budget in pursuit of estimation of the target or of the nuisance parameters. Our setting encompasses Bayesian transfer learning as a special case, and our results shed light on the phenomenon of negative transfer between learning environments.

Yogesh Verma, Ayush Bharti, Vikas Garg

Simulation-based inference (SBI) methods typically require fully observed data to infer parameters of models with intractable likelihood functions. However, datasets often contain missing values due to incomplete observations, data corruptions (common in astrophysics), or instrument limitations (e.g., in high-energy physics applications). In such scenarios, missing data must be imputed before applying any SBI method. We formalize the problem of missing data in SBI and demonstrate that naive imputation methods can introduce bias in the estimation of SBI posterior. We also introduce a novel amortized method that addresses this issue by jointly learning the imputation model and the inference network within a neural posterior estimation (NPE) framework. Extensive empirical results on SBI benchmarks show that our approach provides robust inference outcomes compared to standard baselines for varying levels of missing data. Moreover, we demonstrate the merits of our imputation model on two real-world bioactivity datasets (Adrenergic and Kinase assays). Code is available at https://github.com/Aalto-QuML/RISE.

Ayush Bharti, Charita Dellaporta, Yuga Hikida et al.

Complex simulator-based models are now routinely used to perform inference across the sciences and engineering, but existing inference methods are often unable to account for outliers and other extreme values in data which occur due to faulty measurement instruments or human error. In this paper, we introduce a novel approach to simulation-based inference grounded in generalised Bayesian inference and a neural approximation of a weighted score-matching loss. This leads to a method that is both amortised and provably robust to outliers, a combination not achieved by existing approaches. Furthermore, through a carefully chosen conditional density model, we demonstrate that inference can be further simplified and performed without the need for Markov chain Monte Carlo sampling, thereby offering significant computational advantages, with complexity that is only a small fraction of that of current state-of-the-art approaches.

Daolang Huang, Xinyi Wen, Ayush Bharti et al.

Many critical applications, from autonomous scientific discovery to personalized medicine, demand systems that can both strategically acquire the most informative data and instantaneously perform inference based upon it. While amortized methods for Bayesian inference and experimental design offer part of the solution, neither approach is optimal in the most general and challenging task, where new data needs to be collected for instant inference. To tackle this issue, we introduce the Amortized Active Learning and Inference Engine (ALINE), a unified framework for amortized Bayesian inference and active data acquisition. ALINE leverages a transformer architecture trained via reinforcement learning with a reward based on self-estimated information gain provided by its own integrated inference component. This allows it to strategically query informative data points while simultaneously refining its predictions. Moreover, ALINE can selectively direct its querying strategy towards specific subsets of model parameters or designated predictive tasks, optimizing for posterior estimation, data prediction, or a mixture thereof. Empirical results on regression-based active learning, classical Bayesian experimental design benchmarks, and a psychometric model with selectively targeted parameters demonstrate that ALINE delivers both instant and accurate inference along with efficient selection of informative points.

Daolang Huang, Ayush Bharti, Amauri Souza et al.

Simulation-based inference (SBI) methods such as approximate Bayesian computation (ABC), synthetic likelihood, and neural posterior estimation (NPE) rely on simulating statistics to infer parameters of intractable likelihood models. However, such methods are known to yield untrustworthy and misleading inference outcomes under model misspecification, thus hindering their widespread applicability. In this work, we propose the first general approach to handle model misspecification that works across different classes of SBI methods. Leveraging the fact that the choice of statistics determines the degree of misspecification in SBI, we introduce a regularized loss function that penalises those statistics that increase the mismatch between the data and the model. Taking NPE and ABC as use cases, we demonstrate the superior performance of our method on high-dimensional time-series models that are artificially misspecified. We also apply our method to real data from the field of radio propagation where the model is known to be misspecified. We show empirically that the method yields robust inference in misspecified scenarios, whilst still being accurate when the model is well-specified.

Julien Martinelli, Ayush Bharti, Armi Tiihonen et al.

Contextual Bayesian Optimization (CBO) efficiently optimizes black-box functions with respect to design variables, while simultaneously integrating contextual information regarding the environment, such as experimental conditions. However, the relevance of contextual variables is not necessarily known beforehand. Moreover, contextual variables can sometimes be optimized themselves at an additional cost, a setting overlooked by current CBO algorithms. Cost-sensitive CBO would simply include optimizable contextual variables as part of the design variables based on their cost. Instead, we adaptively select a subset of contextual variables to include in the optimization, based on the trade-off between their relevance and the additional cost incurred by optimizing them compared to leaving them to be determined by the environment. We learn the relevance of contextual variables by sensitivity analysis of the posterior surrogate model while minimizing the cost of optimization by leveraging recent developments on early stopping for BO. We empirically evaluate our proposed Sensitivity-Analysis-Driven Contextual BO (SADCBO) method against alternatives on both synthetic and real-world experiments, together with extensive ablation studies, and demonstrate a consistent improvement across examples.

Ayush Bharti, Louis Filstroff, Samuel Kaski

Approximate Bayesian computation (ABC) is a popular likelihood-free inference method for models with intractable likelihood functions. As ABC methods usually rely on comparing summary statistics of observed and simulated data, the choice of the statistics is crucial. This choice involves a trade-off between loss of information and dimensionality reduction, and is often determined based on domain knowledge. However, handcrafting and selecting suitable statistics is a laborious task involving multiple trial-and-error steps. In this work, we introduce an active learning method for ABC statistics selection which reduces the domain expert's work considerably. By involving the experts, we are able to handle misspecified models, unlike the existing dimension reduction methods. Moreover, empirical results show better posterior estimates than with existing methods, when the simulation budget is limited.