Framework for interpreting ML models to reveal properties of real-world phenomena.
problem Lack of direct interpretability in modern ML models hinders scientific understanding.
method Developed 'property descriptors' grounded in statistical learning theory.
result Property descriptors can reveal relevant properties of joint probability distributions.
PIMA autoencoders discover shared features in multimodal scientific data.
problem Discovering shared information in high-throughput scientific datasets.
method Physics-informed multimodal autoencoders (PIMA) with Gaussian mixture prior and product of experts formulation.
result Accurate cross-modal inference between images and mechanical stress-strain response in lattice metamaterials.
New method uses predictions to infer causal effects without labeled data.
problem Data labeling costs limit causal inference experiments.
method Prediction-Powered Causal Inferences (PPCI) using conditional calibration and transfer constraints.
result Valid causal inference achieved on experiments with no human annotations.
This paper provides a guide to feature importance methods for better scientific inference.
problem Limited understanding of data-generating process due to opaque ML model mechanisms.
method Comprehensive review and new proofs of global feature importance methods.
result Facilitates a thorough understanding and concrete recommendations for FI methods.
Proposes DCNAR for dynamic causal inference from neural time series.
problem Uncertainty and evolution of causal structure in real-world domains.
method Two-stage neural causal modeling integrating discovery and inference.
result Dynamic causal inferences are more stable and meaningful than alternatives.
FreB protocol uses AI to infer hidden parameters with valid confidence regions.
problem Generating biased or overconfident conclusions from AI-generated posterior distributions.
method Frequentist-Bayes (FreB) protocol reshapes AI-generated posterior distributions into valid confidence regions.
result FreB provides valid confidence regions that consistently include true parameters with expected probability.
Probabilistic programming languages (PPLs) are receiving widespread attention for performing Bayesian inference in complex generative models. However, applications to science remain limited because of the impracticability of rewriting complex scientific simulators in a PPL, the computational cost of inference, and the …
New method for PINNs uncertainty quantification without prior distribution.
problem Lack of reliable uncertainty quantification for PINNs.
method Extended fiducial inference with narrow-neck hyper-network.
result Construction of honest confidence sets based on observed data.
Researchers often summarize their work in the form of posters. Posters provide a coherent and efficient way to convey core ideas from scientific papers. Generating a good scientific poster, however, is a complex and time consuming cognitive task, since such posters need to be readable, informative, and visually aesthet…
SVGP KAN integrates uncertainty quantification into Kolmogorov-Arnold networks.
problem Uncertainty quantification in scientific machine learning models.
method Sparse variational Gaussian process inference with Kolmogorov-Arnold topology.
result Demonstrated ability to distinguish aleatoric and epistemic uncertainty in various scientific applications.
SBI uses neural networks to infer model parameters from simulators.
problem Computational infeasibility of Bayesian inference for complex models.
method Training neural networks on simulator-generated data.
result Efficient Bayesian inference without likelihood evaluations.
Inference is the process of using facts we know to learn about facts we do not know. A theory of inference gives assumptions necessary to get from the former to the latter, along with a definition for and summary of the resulting uncertainty. Any one theory of inference is neither right nor wrong, but merely an axiom t…
A new method calibrates scientific models by adding randomness to their predictions.
problem Current scientific foundation models lack calibrated uncertainty.
method Stochastic Attention, which randomizes attention weights using multinomial samples.
result Stochastic Attention achieves the strongest native calibration and sharpest prediction intervals.
The paper clarifies conditions for using benchmark scores in machine learning.
problem Using benchmark scores to draw scientific inferences about learning problems.
method Developing conditions of construct validity inspired by psychological measurement theory.
result Clarifies conditions under which benchmark scores support diverse scientific claims.
Bayesian framework integrates spectral deconvolution with expert reasoning for robust peak estimation.
problem Challenges in extracting meaningful peaks from noisy or complex spectra.
method Bayesian spectral deconvolution coupled with a physical-property regression layer.
result Recovery of weak peaks in poly(lactic acid) IR spectra related to degradation rates.
SVGP KAN integrates sparse variational GP with KANs for scalable probabilistic inference.
problem Lack of probabilistic outputs in standard KANs and cubic scaling of Gaussian Process methods.
method Sparse Variational GP-KAN combines KAN topology with sparse variational inference and permutation-based importance analysis.
result Enables probabilistic KANs to handle larger datasets with linear computational complexity.
SpaCE tackles spatial confounding in scientific studies.
problem Spatial confounding influences treatment and outcome, leading to spurious associations.
method Introduces SpaCE toolkit for benchmark datasets and tools to evaluate causal inference methods.
result Facilitates automated evaluation of machine learning and causal inference models.
ParaMonte simplifies Monte Carlo simulations for various scientific fields.
problem Efficiently performing Monte Carlo simulations for complex models.
method Unified, high-performance, parallelized library for C, C++, Fortran.
result Automates and streamlines Monte Carlo sampling for arbitrary-dimensional functions.
Celeste is a procedure for inferring astronomical catalogs that attains state-of-the-art scientific results. To date, Celeste has been scaled to at most hundreds of megabytes of astronomical images: Bayesian posterior inference is notoriously demanding computationally. In this paper, we report on a scalable, parallel v…
New method for valid inference from ML-predicted data.
problem Invalid scientific conclusions from ML-predicted outcomes.
method Assumption-Lean and Data-Adaptive Post-Prediction Inference (PSPA)
result Valid and powerful inference based on ML-predicted data.
Targeted Learning uses robust statistics for reproducible research.
problem Improving reproducibility and rigor in statistical analyses.
method Principled standard for statistical estimation and inference, minimizing assumptions.
result Enhances reliability of statistical conclusions.
Scientific documents rely on both mathematics and text to communicate ideas. Inspired by the topical correspondence between mathematical equations and word contexts observed in scientific texts, we propose a novel topic model that jointly generates mathematical equations and their surrounding text (TopicEq). Using an e…
Develops a Bayesian framework for symbolic regression of scientific expressions.
problem Lack of principled uncertainty quantification and interpretability in existing symbolic regression methods.
method Hierarchical Bayesian framework with tree-structured symbolic expressions and Markov chain Monte Carlo inference.
result Robust performance on various datasets, including single-atom catalysis.
iKF method uncovers complex variable interactions for scientific discovery.
problem Limited interpretability of existing models in decision-making applications.
method Iterative Kings' Forests (iKF) method to uncover multi-order interactions.
result iKF provides strong interpretive power for explainable modeling.
Study designs statistical inference for collaborative science teams.
problem Maintaining scientific rigor in distributed, collaborative research.
method Analyzes hypothesis testing with strategic agents and principals.
result Principal can design policies to control posterior probability of null.
Over 50 million scholarly articles have been published: they constitute a unique repository of knowledge. In particular, one may infer from them relations between scientific concepts, such as synonyms and hyponyms. Artificial neural networks have been recently explored for relation extraction. In this work, we continue…
This paper analyzes machine learning workflows in climate modeling.
problem Challenges in integrating machine learning with climate modeling.
method Analysis of case studies focusing on design patterns and workflow structure.
result Synthesis of workflow design patterns across diverse projects in ML-enabled climate modeling.
SOS-VAE improves generative models for scientific applications by correcting decoder bias.
problem Bias in generative parameters due to supervised learning in VAEs.
method Develops SOS-VAE framework to influence decoder for predictive latent representation.
result Ensures reliable generative parameters for scientific applications.
Paper extends causal inference to non-Euclidean data like images and distributions.
problem Causal inference for non-Euclidean data like images and distributions.
method Hilbert space embeddings, Fréchet mean estimation, nonparametric doubly-debiased causal inference.
result Validated approach for causal inference with continuous treatments on non-Euclidean data.
New approach connects UQ in SciML to viscous HJ PDEs for efficient uncertainty quantification.
problem Challenges in interpretability and expensive training procedures in UQ for SciML.
method Established connection between Bayesian inference and viscous HJ PDEs, developed Riccati-based methodology.
result Efficiently updates model predictions without retraining or data access, suitable for real-time inferences.
ACE improves GBI for simulators by approximating cost functions, making inference more efficient.
problem Inference for misspecified simulators is overly restrictive.
method Amortized cost estimation (ACE) for Generalized Bayesian Inference (GBI).
result ACE provides accurate cost predictions and more efficient inference.
The thesis tackles overconfident approximations in simulation-based inference.
problem Overconfident conclusions from machine learning approximations in statistical analyses.
method Introduces balancing and Bayesian neural networks to reduce overconfidence.
result Balancing and Bayesian neural networks lead to less overconfident approximations.
PRISM infers model structures and parameters from simulations, controlling complexity at test time.
problem Choosing among large model families for scientific discovery.
method Simulation-based encoder-decoder that infers model structures and parameters, with test-time complexity control.
result PRISM scales to large model families and performs model selection in biophysical diffusion MRI.
Novel framework for ML-assisted inference valid for any statistical task.
problem Limited validity of existing methods for post-prediction inference.
method Introduces PSPS framework for task-agnostic ML-assisted inference.
result Valid and efficient inference for arbitrary ML models.
BLISS detects and separates astronomical sources quickly and accurately.
problem Detecting and separating overlapping astronomical sources in large images.
method Bayesian Light Source Separator (BLISS) using deep generative models and variational inference.
result BLISS can process megapixel images in seconds and produce highly accurate catalogs.
AWD distills neural network info into interpretable wavelets.
problem Imbalanced interpretability and efficiency in deep learning models.
method Adaptive wavelet distillation (AWD) penalizes neural network attributions in wavelet domain.
result AWD yields a concise, efficient, and interpretable model.
SGNNs use simulations to train neural networks, improving scientific forecasting and interpretability.
problem Combining precise theory and machine learning for robust scientific modeling.
method Pretraining neural networks on diverse mechanistic simulations as training data.
result SGNNs outperform data-driven and physics-constrained models in forecasting and interpretability.
Deep learning method infers causal interactions from data.
problem Causal inference from observational data.
method Transform input vectors to NEPDFs, train CNN on NEPDFs.
result Improves upon prior methods for causal inference.
The causal assumptions, the study design and the data are the elements required for scientific inference in empirical research. The research is adequately communicated only if all of these elements and their relations are described precisely. Causal models with design describe the study design and the missing data mech…
Novel algorithm detects causal macrovariables from high-dimensional data.
problem Leveraging high-dimensional observational datasets for coarse-grained causal models.
method Inspired by information bottlenecks, novel algorithm detects macrovariables and investigates causal relationships through additive noise models.
result Algorithm robustly detects and infers causal relationships in both synthetic and real climate datasets.
Normalizing flow regression approximates posterior distributions without additional sampling.
problem Bayesian inference with computationally expensive likelihood evaluations.
method Normalizing flow regression (NFR) for offline inference.
result NFR yields a tractable posterior approximation through regression on existing log-density evaluations.
Deep neural networks provide meaningful uncertainty estimates for large-scale simulations.
problem Uncertainty estimates for deep neural network predictions from large-scale simulations.
method General variational inference approach to calibrate Bayesian uncertainties.
result Calibrated Bayesian uncertainties preserved physics-correlations in predicted quantities.
Simulation-based inference methods can produce unreliable posterior approximations.
problem Reliability of simulation-based inference methods for scientific use cases.
method Benchmarked algorithms including Neural Posterior Estimation, Neural Ratio Estimation, Sequential Neural Likelihood, and Approximate Bayesian Computation.
result Ensembling posterior surrogates provides more reliable approximations.
Synthetic data can be used to ask more questions and accelerate discovery with provable validity guarantees.
problem Valid inference with synthetic data
method Task exchangeability
result Provable validity guarantees for synthetic data inference
Causal inference from observational data often assumes "ignorability," that all confounders are observed. This assumption is standard yet untestable. However, many scientific studies involve multiple causes, different variables whose effects are simultaneously of interest. We propose the deconfounder, an algorithm that…
Bayesian predictive inference analyzes a dataset to make predictions about new observations. When a model does not match the data, predictive accuracy suffers. We develop population empirical Bayes (POP-EB), a hierarchical framework that explicitly models the empirical population distribution as part of Bayesian analys…
ML surrogates speed up Bayesian inverse problem solving.
problem Infer source location from noisy acoustic wave equation data.
method Use neural network as surrogate for PDE, apply MCMC to posterior.
result Accurately infers source location from noisy data.
Develops methods for causal inference in compositional data using instrumental variables.
problem Interpreting summary statistics like diversity indices as causal effects in compositional data.
method Statistical data transformations and regression techniques tailored for compositional data.
result Advantages and limitations of the proposed methods demonstrated on synthetic and real microbiome data.