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…
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48 results for “scientific data”
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.
AutoSciDACT: Automated Scientific Discovery through Contrastive Embedding and Hypothesis Testingcs.LG
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.
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.
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.
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.
Exploring Generative Physics Models with Scientific Priors in Inertial Confinement Fusionphysics.comp-ph
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…
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.
Machine learning methods have been remarkably successful for a wide range of application areas in the extraction of essential information from data. An exciting and relatively recent development is the uptake of machine learning in the natural sciences, where the major goal is to obtain novel scientific insights and di…
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.
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 presents a workflow for reliable unsupervised learning in science.
problem Lack of standardization in unsupervised learning workflows for reproducible scientific discoveries.
method Structured workflow including data preparation, modeling, validation, and communication.
result Illustrates the importance of validation in unsupervised learning.
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.
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…
New approach uses low-fidelity data to train ML models efficiently.
problem Training ML models with scarce high-fidelity data leads to high variance and poor generalization.
method Multifidelity linear regression using approximate control variates.
result Multifidelity training achieves similar accuracy with reduced high-fidelity data.
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.
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.
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
In this paper, we introduce a novel framework for combining scientific knowledge within physics-based models and recurrent neural networks to advance scientific discovery in many dynamical systems. We will first describe the use of outputs from physics-based models in learning a hybrid-physics-data model. Then, we furt…
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.
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.
Building high accuracy emulators for scientific simulations with deep neural architecture searchstat.ML
Fast emulators built with neural search accelerate expensive scientific simulations.
problem Slow execution of accurate simulations limits scientific discovery.
method Neural architecture search to build accurate emulators with limited data.
result Simulations accelerated by up to 2 billion times in various scientific fields.
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%.
Figures are an important channel for scientific communication, used to express complex ideas, models and data in ways that words cannot. However, this visual information is mostly ignored in analyses of the scientific literature. In this paper, we demonstrate the utility of using scientific figures as markers of knowle…
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.
The paper argues for prioritizing identifying structure over complex models for scientific discovery.
problem Underdetermination of mechanisms in high-dimensional data, leading to unreliable explanations.
method Proposes concrete standards for 'mechanistic ML' to avoid collapsing explanations.
result Large language models (LLMs) can collapse large equivalence classes of explanations, making it hard to distinguish between mechanisms.
Highly comparative time-series analysis: The empirical structure of time series and their methodsphysics.data-an
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…
Machine learning techniques are being applied to scientific fields, showing promise and challenges.
problem Applying machine learning to scientific data poses challenges in universality and robustness.
method Critical analysis of anomaly detection techniques, focusing on data universality, robustness, and transferability.
result Machine learning techniques show potential but also present domain-specific challenges.
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.
CORAL: COde RepresentAtion Learning with Weakly-Supervised Transformers for Analyzing Data Analysiscs.LG
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.
Since time immemorial, people have been looking for ways to organize scientific knowledge into some systems to facilitate search and discovery of new ideas. The problem was partially solved in the pre-Internet era using library classifications, but nowadays it is nearly impossible to classify all scientific and popular…
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.
On Experimentsstat.ML
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.
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.
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.
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.
New insights into ML models' accuracy and generalization for scientific problems.
problem Quantifying accuracy and generalization of ML models in scientific applications.
method Rigorous numerical analysis and theoretical bounds for linear differential equations.
result Different ML models can have opposing generalization behaviors, contrary to intuition.
Learning where to learn: Training data distribution optimization for scientific machine learningcs.LG
Paper optimizes training data distribution for better model performance across various deployment conditions.
problem Improving model accuracy when deployed with parameters far from training data.
method Developed adaptive algorithms based on bilevel or alternating optimization in the space of probability measures.
result Optimized training distributions lead to models with improved sample complexity and robustness to distribution shift.
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.
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.
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.
When Stability Fails: Hidden Failure Modes Of LLMS in Data-Constrained Scientific Decision-Makingcs.LG
LLMs fail to match statistical ground truth despite stable run-to-run performance.
problem LLMs lack validation against statistical ground truth in automated scientific workflows.
method Introduced a behavioral evaluation framework for LLMs, separating four decision-making dimensions.
result LLMs can exhibit near-perfect stability but diverge from statistical ground truth.
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.
Study uses machine learning to predict predator-prey dynamics without prior knowledge.
problem Predicting predator-prey interactions without prior knowledge of the system.
method Applied Neural Ordinary Differential Equations (Neural ODEs) and Universal Differential Equations (UDEs) to the Lotka-Volterra model.
result UDEs outperform Neural ODEs in predicting predator-prey dynamics, especially in noisy data.
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.
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.
Constructing Effective Machine Learning Models for the Sciences: A Multidisciplinary Perspectivecs.LG
The study explores how machine learning can enhance scientific research.
problem Improving scientific models with machine learning.
method Analysis of data-driven models versus manually added variables in regression.
result Complex models may not always improve over simpler ones in scientific contexts.