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.
The spectroscopy measurement is one of main pathways for exploring and understanding the nature. Today, it seems that racing artificial intelligence will remould its styles. The algorithms contained in huge neural networks are capable of substituting many of expensive and complex components of spectrum instruments. In …
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…
AutoKE automates embedding physical knowledge into neural networks for complex engineering problems.
problem Complex physical equations in engineering problems.
method AutoKE framework using deep neural networks, equation parsing, automatic differentiation, adaptive weights, and NAS.
result Automatically embeds physical knowledge into neural networks for complex equations efficiently.
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…
Framework evaluates AI proposals for drug discovery, finds no LLM advantage.
problem No principled framework exists for evaluating AI-guided scientific selection under budget constraints.
method Formally verified metric (BSDS/DQS) penalizes false discoveries and excessive abstention.
result LLMs provide no marginal value over existing classifiers in drug discovery.
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.
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.
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.
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%.
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.
NeurIPS 2019 program improves reproducibility in machine learning.
problem Ensuring machine learning research results are reproducible and reliable.
method Code submission policy, reproducibility challenge, and checklist integration.
result Improved reproducibility standards across the machine learning community.
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.
This paper frames causal structure estimation as a machine learning task. The idea is to treat indicators of causal relationships between variables as `labels' and to exploit available data on the variables of interest to provide features for the labelling task. Background scientific knowledge or any available interven…
Statistical hypothesis testing serves as statistical evidence for scientific innovation. However, if the reported results are intentionally biased, hypothesis testing no longer controls the rate of false discovery. In particular, we study such selection bias in machine learning models where the reporter is motivated to…
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.
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.
RotEqNet preserves rotation symmetry in fluid systems using high-order tensors.
problem Lack of rotational symmetry in machine learning models for fluid systems.
method Introduces RotEqNet, a network that guarantees rotation-equivariance for high-order tensors.
result RotEqNet reduces errors and maintains rotation-equivariance in fluid systems.
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.
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.
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.
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
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.
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 …
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.
While the Machine Learning (ML) landscape is evolving rapidly, there has been a relative lag in the development of the "learning systems" needed to enable broad adoption. Furthermore, few such systems are designed to support the specialized requirements of scientific ML. Here we present the Data and Learning Hub for sc…
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.
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.
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.
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.
Machine learning improves planetary space physics by incorporating physical knowledge.
problem Improving performance and interpretability of machine learning models for planetary space physics.
method Building on a previous semi-supervised physics-based classification, the team used varying data and physical information to improve machine learning performance and interpretability.
result Incorporating physical knowledge improves machine learning performance and interpretability, essential for deriving scientific meaning.
In the quest to align deep learning with the sciences to address calls for rigor, safety, and interpretability in machine learning systems, this contribution identifies key missing pieces: the stages of hypothesis formulation and testing, as well as statistical and systematic uncertainty estimation -- core tenets of th…
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.
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.
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.
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.
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.
CausalBench aims to advance causal learning research with a transparent platform.
problem Lack of unified benchmark datasets, algorithms, metrics, and evaluation interfaces for causal learning.
method Introduces CausalBench, a flexible benchmark framework for causal analysis and machine learning.
result Promotes scientific collaboration, reproducibility, and awareness in causal learning research.
TUV Austria proposes certification for ML applications to ensure reliability.
problem Ensuring trust in AI applications to meet societal reliance requirements.
method Holistic approach analyzing security, functionality, data quality, ethics, and criticality levels.
result Certification process for low-risk ML applications in supervised learning.
Develops verifiers to check if machine learning models treat similar individuals equally.
problem Ensuring fairness in machine learning models by checking if similar individuals are treated differently.
method Constructs verifiers for proving individual fairness of machine learning models, considering relaxations of the problem.
result Developed verifiers for linear and kernelized polynomial/radial basis function classifiers.
Extracts StarCraft II tournament data for AI and ML studies.
problem Lack of accessible esports data for scientific use.
method Gathered and processed StarCraft II tournament replays using an API parser library.
result The largest publicly available StarCraft II esports dataset.
The key to success in machine learning (ML) is the use of effective data representations. Traditionally, data representations were hand-crafted. Recently it has been demonstrated that, given sufficient data, deep neural networks can learn effective implicit representations from simple input representations. However, fo…
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 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.
Sparse random features improve accuracy in data-scarce settings.
problem Limited accuracy of random feature methods in data-scarce applications.
method Sparse random feature expansion using compressive sensing.
result Improved generalization bounds for sparse random features.
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.
New Physics Learning Machine compares generative models for scientific research.
problem Evaluating the fidelity of generative models in high-energy physics.
method Two-sample hypothesis testing using machine learning.
result The New Physics Learning Machine outperforms alternative approaches in classification-based tests.