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.
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…
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%.
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.
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.
iKF method uncovers complex variable interactions for scientific discovery.
problem Limited interpretability of existing models in decision-making applications.
method Iterative Kings' Forests (iKF) method to uncover multi-order interactions.
result iKF provides strong interpretive power for explainable modeling.
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.
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 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.
AI methods broaden signal discovery in scientific data.
problem Limited coverage of possible signals in model-dependent searches.
method Model-agnostic AI strategies for broad exploration.
result Enhanced discovery potential in experimental science.
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…
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.
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.
CausalEvolve improves efficiency and discovery in open-ended scientific tasks.
problem Lack of targeted guidance and knowledge organization in evolve-based agents.
method Causal scratchpad that identifies and reasons about guiding factors for evolution.
result Effective improvement in evolutionary efficiency and better solutions.
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.
In this paper we analyze both the scientific activities of Cahit Arf, a Turkish mathematician, and the social context in which he worked. We also discuss his work and social environment leading to the discovery of Arf invariant, Arf rings, Arf closure and Hasse-Arf theorem.
Interpretable ML helps discover insights from big data.
problem Validating data-driven discoveries from complex datasets.
method Statistical and machine learning techniques for interpretable models.
result Challenges in validating data-driven discoveries remain.
Scientific discovery is limited by hypothesis redundancy, and hybrid methods can exploit non-local exploration.
problem Limitation of scientific discovery due to hypothesis redundancy.
method Hybrid discovery systems combining structured local search with LLM-generated non-local proposals.
result Hybrid methods can exploit non-local exploration when three geometric conditions co-occur.
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 benchmarks show LLMs struggle with causal discovery.
problem Leveraging LLMs for causal discovery is unreliable due to dataset leakage.
method Developing science-grounded benchmarks and hybrid methods combining LLM predictions with statistical analysis.
result LLMs perform poorly on novel, real-world scientific studies compared to classical methods.
GSR optimizes tasks in scientific workflows, improving performance across diverse applications.
problem Uncertainty in task selection and evaluation in scientific workflow optimization.
method Generate-Select-Refine (GSR) framework that alternates between task generation and optimization.
result GSR outperforms existing LLM-based optimizers in various scientific applications.
This paper shows that scientific discovery can be efficiently learned via compositional function trees, reducing the sample complexity.
problem Statistical and computational intractability of scientific discovery via symbolic regression.
method PAC learning approach focusing on compositional function trees built from a finite vocabulary of smooth operators.
result The Rademacher complexity and excess risk are controlled by depth and Lipschitz constants of the base operators, leading to finite-union bounds and high-probability risk bounds.
The increasing size and complexity of scientific data could dramatically enhance discovery and prediction for basic scientific applications. Realizing this potential, however, requires novel statistical analysis methods that are both interpretable and predictive. We introduce Union of Intersections (UoI), a flexible, m…
Enhances KANs for accuracy and interpretability with multi-exit architecture.
problem Unclear optimal depth for KANs and difficulty in optimization and interpretation.
method Introduces multi-exit KANs with each layer having its own prediction branch.
result Multi-exit KANs outperform single-exit versions on various datasets.
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.
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…
New algorithm for adaptive experimental design in scientific settings.
problem Identifying true positives while controlling false discoveries in adaptive experimental design.
method Provably sample efficient adaptive algorithm for FDR control.
result First provably sample efficient adaptive algorithm for adaptive experimental design.
CausalGame benchmarks LLM agents' causal thinking in games.
problem Evaluating causal thinking in AI Scientists with LLMs.
method Interactive games with 14 scenarios incorporating selection bias, measurement error, and hidden confounders.
result None of the 30 LLM agents demonstrated reliable causal thinking, with the best model achieving only 68.0% survival.
This work bridges stochastic interpolants to infinite-dimensional Hilbert spaces.
problem Limited flexibility in generating arbitrary distributions for function-valued data.
method Establishes a rigorous framework for stochastic interpolants in infinite-dimensional Hilbert spaces.
result Achieves state-of-the-art results in conditional generation for complex PDE-based benchmarks.
CDFM aims to unify causal discovery across diverse datasets.
problem Fragmented, test-driven causal discovery approaches struggle with modern data heterogeneity.
method CDFM is a unified, general-purpose framework using a variational decomposition of causal mechanisms.
result CDFM outperforms traditional algorithms across diverse datasets.
SBI uses neural networks to infer model parameters from simulators.
problem Computational infeasibility of Bayesian inference for complex models.
method Training neural networks on simulator-generated data.
result Efficient Bayesian inference without likelihood evaluations.
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 shows data-driven causal studies can be misleading.
problem Misattribution of causality in data-driven earth science studies.
method Subsample-based ensemble approach for robust causality analysis.
result Transfer entropy-based causal graphs can be spurious.
Diamond method controls FDR for trustworthy feature interaction discovery in ML models.
problem Limited interpretability of ML models due to black box nature.
method Diamond method integrates model-X knockoffs framework to control FDR for non-additive interactions.
result Diamond method ensures accurate discovery of feature interactions with FDR control.
The discovery of time series motifs has emerged as one of the most useful primitives in time series data mining. Researchers have shown its utility for exploratory data mining, summarization, visualization, segmentation, classification, clustering, and rule discovery. Although there has been more than a decade of exten…
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.
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…
Probabilistic grammars improve equation discovery from data.
problem Discovering scientific laws from data using equations.
method Proposed probabilistic context-free grammars to encode soft constraints and a Monte-Carlo algorithm.
result Probabilistic grammars lead to more efficient equation discovery.
Review of automation's role in chemical discovery, emphasizing future challenges.
problem Improving automation's contribution to chemical discovery.
method Analysis of exemplary studies and open research directions.
result Future autonomous systems need improvement in data handling, model building, and experiment automation.
Improved CI test for heteroskedastic data enhances causal discovery.
problem CI testing assumptions fail in heteroskedastic data.
method Adapted partial correlation CI test for heteroskedastic noise.
result The adapted test outperforms standard CI test in heteroskedastic cases.
Paper discovers governing equations from data using differential invariants.
problem Discovering partial differential equations from data is challenging.
method The paper proposes a pipeline based on differential invariants to reduce the search space and adhere to symmetry.
result DI-SINDy method outperforms other symmetry-informed methods in PDE discovery.
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.
Automated detection of new, interesting, unusual, or anomalous images within large data sets has great value for applications from surveillance (e.g., airport security) to science (observations that don't fit a given theory can lead to new discoveries). Many image data analysis systems are turning to convolutional neur…
Federated learning platform for drug discovery without sharing data.
problem Lack of secure collaboration in drug discovery.
method Industry-scale federated learning platform using cryptographic aggregation.
result Generated new scientific discoveries in drug discovery.
New method recovers PDEs from noisy data, even when conditions are violated.
problem Discovering PDEs from noisy, limited data.
method Randomized adaptive Lasso integrated into DeepMod.
result Recovery of PDEs with higher noise-to-sample ratios and single hyperparameters.
Despite its importance, choosing the structural form of the kernel in nonparametric regression remains a black art. We define a space of kernel structures which are built compositionally by adding and multiplying a small number of base kernels. We present a method for searching over this space of structures which mirro…
Neural Shadow-Mapping uncovers causal links in dynamic systems.
problem Discovering causal structures in dynamic systems with mirage correlations.
method Neural network based method embedding high-dimensional data into a shadow representation for causal link estimation.
result Demonstrates performance in discovering causal links from video-representations of dynamic systems.
Proposes LLM-DCD for improved causal discovery from data.
problem Challenges in discovering causal relationships from observational data.
method Uses LLM to initialize DCD optimization, incorporating priors.
result Higher accuracy on benchmark datasets compared to state-of-the-art.