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.
Differentiable programming aids in solving differential equations and their sensitivities.
problem Computing gradients of numerical solutions of differential equations.
method Review of existing techniques and mathematical foundations.
result Established a coherent framework for combining differential equations with data-driven approaches.
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%.
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…
Machine learning impacts computational math, offering new functions approximations.
problem Machine learning's black box nature hinders further progress in computational math.
method Analyzes machine learning's impact on computational math and vice versa.
result Integrating computational math with machine learning can enhance both fields.
Scientific Computing relies on executing computer algorithms coded in some programming languages. Given a particular available hardware, algorithms speed is a crucial factor. There are many scientific computing environments used to code such algorithms. Matlab is one of the most tremendously successful and widespread s…
Quantum computing promises new financial modeling.
problem Traditional financial modeling limitations.
method Overview of quantum computing applications in finance.
result Quantum computing can enhance financial modeling.
Blockchain technology, and more specifically Bitcoin (one of its foremost applications), have been receiving increasing attention in the scientific community. The first publications with Bitcoin as a topic, can be traced back to 2012. In spite of this short time span, the production magnitude (1162 papers) makes it nec…
New deep learning method outperforms random training data.
problem Improving accuracy of deep learning algorithms in high dimensions.
method Training with low-discrepancy sequences instead of random data.
result Significantly outperforms standard deep learning algorithms.
New approach uses interpolation models and error bounds for verifiable scientific machine learning.
problem Challenges in verifying and validating modern scientific machine learning workflows.
method Combines multiple standard interpolation techniques with error bounds for efficient computation and comparative performance analysis.
result Error bounds for interpolation techniques can be computed or estimated efficiently, aiding in validation goals.
Computer simulations are invaluable tools for scientific discovery. However, accurate simulations are often slow to execute, which limits their applicability to extensive parameter exploration, large-scale data analysis, and uncertainty quantification. A promising route to accelerate simulations by building fast emulat…
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.
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.
New sampling strategy preserves relationships in multivariate scientific data.
problem Reducing storage and enabling efficient multivariate analyses on large scientific data.
method Uses principal component analysis for multivariate data and combines with existing univariate sampling algorithms.
result Efficacy demonstrated on real-world data sets, showing data reduction and multivariate analysis ease.
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.
A research frontier has emerged in scientific computation, wherein numerical error is regarded as a source of epistemic uncertainty that can be modelled. This raises several statistical challenges, including the design of statistical methods that enable the coherent propagation of probabilities through a (possibly dete…
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
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…
Modern investigation in economics and in other sciences requires the ability to store, share, and replicate results and methods of experiments that are often multidisciplinary and yield a massive amount of data. Given the increasing complexity and growing interaction across diverse bodies of knowledge it is becoming im…
Quantum model discovery uses DQCs to solve equations from data.
problem Discovering differential equations from data using quantum computing.
method Differentiable quantum circuits (DQCs) to solve parameterized equations, regression on data and equations.
result Successful parameter inference and equation discovery on various systems.
Bayesian emulator tackles models with discontinuities efficiently.
problem Uncertainty quantification of models with multiple discontinuities.
method TENSE framework, designed correlation structures, single emulator object.
result Efficient emulation of complex models with multiple discontinuities.
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.
In recent years, ideas from statistics and scientific computing have begun to interact in increasingly sophisticated and fruitful ways with ideas from computer science and the theory of algorithms to aid in the development of improved worst-case algorithms that are useful for large-scale scientific and Internet data an…
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.
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.
New method speeds up model selection for complex scientific tasks.
problem Exhaustive model selection is computationally infeasible for large model spaces.
method Branch-and-bound algorithm with non-monotonic criteria.
result Guaranteed identification of optimal models with significant computational speedups.
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 …
Survey of de Casteljau's algorithm's applications in geometric data analysis.
problem No specific problem stated; focuses on algorithm applications.
method Constructive approach to generalize parametric smooth curves to manifolds.
result Algorithm provides principled way to analyze geometric data.
HollowFlow speeds up likelihood evaluation for large-scale models.
problem Prohibitive scaling of sample likelihood computations in flow-based models.
method Introduces HollowFlow, a flow-based generative model using a NoBGNN with a block-diagonal Jacobian structure.
result Achieves up to O(n^2) speed-up in likelihood evaluation for large systems.
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.
RPCholesky approximates kernel matrices with few evaluations.
problem Approximating kernel matrices efficiently.
method Randomly pivoted partial Cholesky factorization.
result RPCholesky provides nearly optimal low-rank approximations.
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.
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.
Revisits orbital minimization for neural operator decomposition.
problem Training neural networks to approximate eigenfunctions of operators.
method Adapts orbital minimization method (OMM) for neural networks.
result Justifies broader applicability of OMM in modern learning pipelines.
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.
RAD estimates gradients with less memory, faster than small batch sizes.
problem Training deep models with stochastic gradient descent requires exact gradients, but they are not needed.
method Developed a framework for randomized automatic differentiation (RAD) to compute unbiased gradient estimates with reduced memory.
result RAD converges in fewer iterations than using a small batch size for feedforward networks and similar number for recurrent networks.
A new framework for private Bayesian tests maintains interpretability and computational efficiency.
problem Lack of interpretability and inability to quantify evidence in confidential data.
method Differentially private Bayesian tests based on test statistics.
result Established results on Bayes factor consistency under the proposed framework.
Accurate estimation of the run time of computational codes has a number of significant advantages for scientific computing. It is required information for optimal resource allocation, improving turnaround times and utilization of science gateways. Furthermore, it allows users to better plan and schedule their research,…
Generative models improve for multiscale scientific data with new noise and interpolation techniques.
problem Numerical challenges in generating high-fidelity samples for multiscale scientific data.
method Design of noise distributions and interpolation schedules in function space to ensure Lipschitz regularity and finite noise roughness.
result Scale-adaptive noise and interpolation schedules improve numerical efficiency and fidelity of generated samples.
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.
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…
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.
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.
With the rapid adoption of machine learning techniques for large-scale applications in science and engineering comes the convergence of two grand challenges in visualization. First, the utilization of black box models (e.g., deep neural networks) calls for advanced techniques in exploring and interpreting model behavio…
Breiman's data analysis dichotomy is outdated, offering a third approach: mechanistic models.
problem Data analysis dichotomy between data modelers and algorithmic modelers.
method Interpolating between simple interpretable models and flexible function approximations using mechanistic models.
result Flexible, interpretable, and scientifically-informed hybrids can provide accurate and robust predictions.
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional …
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.