Paper outlines a new mathematical language for experiments.
problem Formalizing the scientific process for automation.
method Formulates the scientific process in precise mathematical language.
result Novel contributions in data processing, bias variance, and deficiency.
This thesis advances algorithms and software for QMC, GP, and sciML.
problem Efficient high-dimensional integration, interpolation, and PDE modeling.
method Developed new algorithms and software for QMC, GP, and sciML.
result Efficient and accurate methods for high-dimensional problems.
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.
xVal tokenizes numbers continuously for better scientific model training.
problem Lack of continuous numerical tokenization for scientific datasets in LLMs.
method xVal: Continuous numerical tokenization strategy.
result xVal outperforms other numerical tokenization methods on scientific datasets.
We describe the SemEval task of extracting keyphrases and relations between them from scientific documents, which is crucial for understanding which publications describe which processes, tasks and materials. Although this was a new task, we had a total of 26 submissions across 3 evaluation scenarios. We expect the tas…
The process of collecting and organizing sets of observations represents a common theme throughout the history of science. However, despite the ubiquity of scientists measuring, recording, and analyzing the dynamics of different processes, an extensive organization of scientific time-series data and analysis methods ha…
New framework compresses and recovers scientific data efficiently.
problem Efficiently managing and recovering from large scientific datasets.
method Grounded in learning exponential families, preserves uncertainty and supports trade-offs.
result Preserves physical features and quantities of interest in compressed representations.
Survey of Gaussian process constraints for modeling expensive data.
problem Modeling expensive data with physical constraints.
method Overview of various Gaussian process constraints and their implementation.
result Discussion of computational challenges introduced by constraints.
A new method for designing accurate emulators using deep learning with interval calibration.
problem Designing accurate emulators for scientific processes with modern machine learning methods.
method Learn-by-Calibrating (LbC) approach based on interval calibration.
result Significant improvements in generalization error over widely-used loss functions.
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.
Survey of deep learning models for scientific discovery.
problem Identifying which scientific problems are most suitable for deep learning.
method Overview of deep learning models, tasks, training methods, and techniques.
result Helps accelerate deep learning use in scientific domains.
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.
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.
Why do nations produce scientific research? This is a fundamental problem in the field of social studies of science. The paper confronts this question here by showing vital determinants of science to explain the sources of social power and wealth creation by nations. Firstly, this study suggests a new general definitio…
Model learns code representations from comments for data analysis tasks.
problem Lack of descriptive labels for analyzing large code corpora.
method Weakly supervised transformer architecture for joint code and comment representation.
result Model achieves 38% accuracy increase over expert-supplied heuristics.
Paper develops an attention mechanism for long-term scientific impact prediction.
problem Predicting the long-term impact of scientific papers based on citation records.
method Develops an attention mechanism to predict long-term scientific impact.
result Emphasizing the limited attention can better stand on the shoulders of giants.
New method extracts biological concepts from cell microscopy images.
problem Extracting meaningful concepts from vision foundation models trained on cell microscopy images.
method Sparse dictionary learning (DL) combined with PCA whitening pre-processing.
result Successfully retrieved biologically meaningful concepts like cell types and genetic perturbations.
Instrumented data enables causal scientific machine learning
problem Insufficient data for causal scientific machine learning
method Instrumented data with explicit model, uncertainty, and counterfactuals
result Supports causal interventions through Pearl's do-operator
PNNs model aleatoric uncertainty in scientific machine learning with high accuracy.
problem Aleatoric uncertainty in scientific systems with unequal variance.
method Developed a probabilistic distance metric to optimize PNN architecture and used it in material science applications.
result PNNs yield remarkably accurate output mean estimates and high correlation in predicted intervals.
There has been a lot of recent interest in adopting machine learning methods for scientific and engineering applications. This has in large part been inspired by recent successes and advances in the domains of Natural Language Processing (NLP) and Image Classification (IC). However, scientific and engineering problems …
The scientific literature is a rich source of information for data mining with conceptual knowledge graphs; the open science movement has enriched this literature with complementary source code that implements scientific models. To exploit this new resource, we construct a knowledge graph using unsupervised learning me…
GPs' decisions can vary significantly with different kernels, even if kernels are qualitatively similar.
problem Robustness of GP decisions to kernel choice.
method Solved a constrained optimization problem over a finite-dimensional space to identify changes in GP decisions.
result Decisions made with a GP can be non-robust to kernel choice, even with qualitatively similar kernels.
Planetary exploration missions with Mars rovers are complicated, which generally require elaborated task planning by human experts, from the path to take to the images to capture. NASA has been using this process to acquire over 22 million images from the planet Mars. In order to improve the degree of automation and th…
Machine learning algorithms such as linear regression, SVM and neural network have played an increasingly important role in the process of scientific discovery. However, none of them is both interpretable and accurate on nonlinear datasets. Here we present contextual regression, a method that joins these two desirable …
New method generates clean data from corrupted observations.
problem Generating clean data from corrupted observations.
method Iterative update of a transport map using black-box corruption channel access.
result Converges to a self-consistent transport map that effectively inverts the corruption channel.
Paper introduces a method for operator learning using random features.
problem Estimating maps between infinite-dimensional spaces using input-output pairs.
method Function-valued random features method, building a linear combination of random operators.
result The method provides convergence guarantees and error bounds for nonlinear problems.
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.
Machine learning enhances cosmology through new tools and data analysis.
problem Leveraging machine learning in cosmology for better understanding of the universe.
method Development of new computational tools, data analysis techniques, and community building.
result Substantial potential in cosmology remains untapped with machine learning.
We introduce novel communication strategies in synchronous distributed Deep Learning consisting of decentralized gradient reduction orchestration and computational graph-aware grouping of gradient tensors. These new techniques produce an optimal overlap between computation and communication and result in near-linear sc…
New method uses LLMs to generate detailed scientific hypotheses.
problem Generating detailed, actionable scientific hypotheses from coarse initial directions.
method Hierarchical search method that incrementally adds details to hypotheses.
result Hierarchical search method consistently outperforms strong baselines on expert-annotated hypotheses.
Galactica learns from scientific literature to help researchers.
problem Information overload in scientific literature makes it hard to find useful insights.
method Trained on a large corpus of scientific papers, reference material, and knowledge bases.
result Outperforms existing models on various scientific tasks, including LaTeX equations and mathematical reasoning.
CATA++ improves scientific article recommendations by learning latent spaces with attention.
problem Natural data sparsity limits MF performance in recommender systems.
method CATA++ uses a dual autoencoder with attention to learn latent spaces from content and contextual information.
result CATA++ significantly improves MF performance on real-world datasets.
Data science models, although successful in a number of commercial domains, have had limited applicability in scientific problems involving complex physical phenomena. Theory-guided data science (TGDS) is an emerging paradigm that aims to leverage the wealth of scientific knowledge for improving the effectiveness of da…
Social media enhances or diminishes scientific status, depending on usage.
problem Impact of social media on scientific stratification and mobility.
method Logistic Attribution Analysis combining statistical and machine learning methods.
result Social media promotes stratification and mobility, but beyond a threshold, it negatively impacts status.
A new MCMC method combines low and high-fidelity models to reduce computation.
problem Inefficient computation of expensive target densities in scientific applications.
method Pseudo-marginal MCMC approach using a telescoping series of low-fidelity models.
result Asymptotically exact multi-fidelity MCMC algorithms for reduced computational cost.
Efficiently optimizes hyperparameters for PDE and inverse problems using Gaussian processes.
problem Hyperparameter optimization for scientific computing and inference methods.
method Bilevel optimization with Gauss-Newton linearization for efficient hyperparameter updates.
result Significant improvements in accuracy and robustness compared to random initialization.
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…
Scientific and engineering processes deliver massive high-dimensional data sets that are generated as non-linear transformations of an initial state and few process parameters. Mapping such data to a low-dimensional manifold facilitates better understanding of the underlying processes, and enables their optimization. I…
Evidence shows that in a significant number of cases the current methods of research do not allow for reproducible and falsifiable procedures of scientific investigation. As a consequence, the majority of critical decisions at all levels, from personal investment choices to overreaching global policies, rely on some va…
There is significant interest in using modern neural networks for scientific applications due to their effectiveness in modeling highly complex, non-linear problems in a data-driven fashion. However, a common challenge is to verify the scientific plausibility or validity of outputs predicted by a neural network. This w…
Paper speeds up visualization of uncertain data.
problem High computational cost in reconstructing data uncertainties.
method Subdivide data spatially, adaptively reconstructing only necessary values, using GPR kernel and saved data observations to estimate upper bounds for level-crossing probabilities.
result Accurate estimation of value occurrence probabilities with low computation cost.
Paper proposes a method to estimate scientific parameters in hybrid models without relying on model architecture.
problem Estimating unknown parameters in hybrid models combining machine learning and scientific models.
method Sharpness-aware minimization adapted for hybrid modeling, focusing on model simplicity.
result Demonstrates effectiveness of SAM-based hybrid model learning for scientific parameter estimation.
Active learning improves GP regression on complex, high-dimensional data.
problem Improving Gaussian Process regression in high-dimensional spaces with discontinuous functions.
method Combines manifold learning with active learning to optimize data selection and reduce dimensionality.
result Superior performance over random learning in synthetic data experiments.
AutoSciDACT detects scientific anomalies in noisy data.
problem Detecting anomalies in large, noisy scientific datasets.
method Contrastive pre-training for low-dimensional data representations, two-sample test using NPLM.
result Strong sensitivity to small anomalies across various scientific domains.
MDNs offer a data-efficient alternative to diffusion and flow models for multimodal scientific learning.
problem Capturing multimodal conditional uncertainty in scientific inverse problems.
method Mixture Density Networks (MDNs) as explicit parametric density estimators.
result MDNs achieve superior generalization, interpretability, and sample efficiency in scientific tasks.
AGATHA predicts promising research directions from scientific data.
problem Efficiently winnowing thousands of potential targets in drug discovery.
method Deep-learning hypothesis generation system that ranks plausible term-pairs.
result Best-in-class performance on an established benchmark, high recommendation scores across subdomains.
Hurd's career overview and publications listed.
problem None explicitly stated in the abstract.
method Not applicable as it's an introduction.
result No specific key result mentioned.
New AI approach improves quantum device calibration by leveraging prior scientific discoveries.
problem Lack of abundant data in scientific disciplines hinders model generalizability.
method Introduces a new machine learning approach that combines prior scientific knowledge with data.
result Accuracy in predicting quantum device energy spectrum surpasses current state-of-the-art by over 20%.