This work uses scientific constraints to validate neural network predictions in fusion physics.
problem Verifying the scientific plausibility of neural network predictions in fusion physics.
method Using known scientific constraints as a validation tool.
result Validated neural network predictions in fusion physics using scientific constraints.
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 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…
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.
A new method combines SciML and UQ with physical constraints.
problem Uncertainty quantification in scientific machine learning tasks.
method Physics-constrained polynomial chaos expansion.
result Effective uncertainty quantification and SciML integration.
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.
VRSGT algorithm reduces orthogonality constraints in decentralized optimization.
problem Decentralized optimization with orthogonality constraints.
method VRSGT algorithm with variance reduction and orthogonal techniques.
result VRSGT achieves convergence rate of O(1 / k) for orthogonality constraints.
A new algorithm learns causal relationships from multimodal data.
problem Discovering causal relationships in exploratory settings without prior information.
method causalPIMA algorithm using multimodal data and physics constraints.
result Learned causal structure and key features in fully unsupervised settings.
This paper introduces Sigma, a domain-specific computational representation for collaboration in large-scale for the field of economics. A computational representation is not a programming language or a software platform. A computational representation is a domain-specific representation system based on three specific …
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.
Unified framework connects physical laws and machine learning.
problem Combining physical laws and machine learning for scientific applications.
method Universal Differential Equations (UDEs) as a unifying framework.
result Wide variety of applications can be efficiently handled through UDE formalism.
We propose a method to model multi-agent behaviors with limited observation and mechanical constraints.
problem Modeling real-world multi-agent behaviors with limited observation and mechanical constraints.
method Decentralized generative models with partial observation and mechanical constraints based on hierarchical variational recurrent neural networks.
result Our method effectively models and predicts biologically plausible behaviors with minimal constraint violations.
MEP-Net uses MEP to generate solutions from limited data.
problem Generating solutions to scientific problems with incomplete information.
method Combines MEP with neural networks to learn complex distributions from moment constraints.
result Demonstrates MEP-Net's effectiveness in modeling biochemical reaction networks and generating complex distributions.
Novel framework for efficient Gaussian process models with monotonicity constraints.
problem Improving predictive accuracy and reducing uncertainty in high-dimensional problems with monotonicity constraints.
method Virtual point-based framework using regularized linear randomize-then-optimize (RLRTO) and No U-Turn Sampler (NUTS) for efficient sampling.
result Significant improvements in computational efficiency with the RLRTO method and NUTS enhancements.
Genomic models learn DNA sequences to predict functions.
problem Understanding complex genetic interactions.
method Training LLMs on DNA sequences to predict functions.
result gLMs can predict functions of DNA elements.
Optimizes intervention design for causal discovery using integer programming.
problem Identifying causal structures from observational data due to confounding variables.
method Uses integer programming to design minimal intervention sets for causal structure identifiability.
result Provides exact and modular solutions adaptable to various experimental settings and constraints.
Bayesian parametric matrix models provide uncertainty quantification for spectral learning.
problem Uncertainty quantification in spectral learning for safety-critical applications.
method Bayesian parametric matrix models (B-PMMs) that extend PMMs to provide uncertainty estimates.
result B-PMMs achieve exceptional uncertainty calibration (ECE < 0.05) while maintaining favorable scaling.
MaxEnt framework recovers standard model selection procedures and identifies the most generalizable model.
problem Model selection and characterization in data-scientific approaches.
method Starting from linear system of phenomenological constraints, asymptotically derive the distribution over all viable distributions.
result MaxEnt distribution is the most typical among all viable distributions and supports hypothesis testing in a fully-data driven manner.
Scientific practice typically involves repeatedly studying a system, each time trying to unravel a different perspective. In each study, the scientist may take measurements under different experimental conditions (interventions, manipulations, perturbations) and measure different sets of quantities (variables). The res…
New GP model tackles physics constraints efficiently.
problem Lack of efficient, physics-informed models for complex systems.
method Physics-informed variational state-space Gaussian process.
result Efficient spatio-temporal modeling with improved performance.
ENCOD learns causal graphs efficiently without acyclicity constraints.
problem Learning causal graphical models from observational and interventional data.
method ENCOD uses optimization of edge likelihoods with separate orientation parameters.
result ENCOD efficiently recovers large graphs (hundreds of nodes) without acyclicity constraints.
Unified framework for constrained diffusion models on nonconvex sets with efficient landing mechanism.
problem Efficiently modeling generative models under nonconvex constraints.
method Unified framework with overdamped and underdamped dynamics, landing mechanism.
result Significantly reduces computational cost while maintaining sample quality.
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.
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.
Method reformulates constrained optimization as latent space inference.
problem Optimizing black-box functions with hard constraints.
method Posterior inference in latent space using flow-based models and diffusion models.
result Method achieves superior performance across various tasks.
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.
Improves generative models by optimizing rewards and sample editing.
problem Efficiently generating high-reward samples with structural constraints.
method Introduces MDM-VGB, a discrete diffusion sampler that augments unmasking generation with reward-guided remasking.
result MDM-VGB achieves quadratic complexity and robustness to noise, outperforming heuristics like best-of-N. SCBO tackles constrained optimization in high dimensions.
problem Optimizing complex, high-dimensional functions with constraints.
method Proposes scalable constrained Bayesian optimization algorithm.
result Demonstrates excellent performance on various benchmarks.
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.
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…
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.
Neural SDEs model suicide risk with compact state space constraints.
problem Modeling suicide risk with irregular, noisy, and partially observed data.
method Developed neural SDEs confined to compact state spaces, addressing domain constraints and numerical stability.
result Improved forecasts and optimization dynamics over standard models on EMA datasets.
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.
Constrained optimization of high-dimensional numerical problems plays an important role in many scientific and industrial applications. Function evaluations in many industrial applications are severely limited and no analytical information about objective function and constraint functions is available. For such expensi…
We consider the problem of solving a large-scale Quadratically Constrained Quadratic Program. Such problems occur naturally in many scientific and web applications. Although there are efficient methods which tackle this problem, they are mostly not scalable. In this paper, we develop a method that transforms the quadra…
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.
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.
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.
Proposes TgNN-LD to improve neural network effectiveness and efficiency.
problem Limits in maintaining tradeoff between data and domain knowledge.
method Converts loss function to constrained form with PDEs, ECs, and EK as constraints, incorporating Lagrangian variables for equitable tradeoff.
result Improves prediction accuracy and conserves resources.
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.
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%.
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…
Before retiring, looking back to forty years of writing and publishing scientific papers, I decided to present to the scientific community a selection of my scientific works. I chose mostly articles published in prestigious journals or Proceedings that made a certain impact in the scientific world. I have selected thir…
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…
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.
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.