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.
Quantum machine learning boosts drug discovery efficiency.
problem Enhancing drug discovery through quantum computing.
method Quantum neural networks on gate-based quantum computers.
result Significant advancements in molecular property prediction and generation.
Review of automation's role in chemical discoveries.
problem Improving autonomous discovery in chemistry.
method Classification of discovery types, assessment of autonomy, case studies.
result Rapid advancements in automation and machine learning are transforming experimentation and modeling.
Machine learning discovers equations from simulated data.
problem Discovering equations from computer-generated data.
method Sparse regression for equation learning.
result Machine learning can discover equations from complex data.
REDS improves scenario discovery from few simulations, reducing costs by 50-75%.
problem Discovering scenarios in data spaces resulting from simulations with limited computational resources.
method Uses an intermediate machine learning model to label data for subgroup discovery methods.
result Reduces the number of simulations required by 50-75% on average.
ASD algorithm maximizes model estimates by adaptively labeling points.
problem Maximizing model estimates through adaptive labeling of points in a sequential decision-making problem.
method Formulated a general information-directed sampling (IDS) algorithm with theoretical guarantees for linear, graph, and low-rank models.
result IDS algorithm outperforms in both simulation and real-data experiments for discovering chemical reaction conditions.
Machine discovers PDEs from spatiotemporal data without prior knowledge.
problem Discovering PDEs from complex spatiotemporal data without prior knowledge.
method Sparse Spatiotemporal System Discovery (extS3extd) using Sparse Bayesian Learning. result Automatically discovers ten types of PDEs from simulation data.
AI helps in drug discovery with understandable explanations.
problem Understanding the complex models behind AI-generated drugs.
method Explainable AI methods to interpret deep learning models.
result Improved interpretability of AI-generated drug properties.
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.
Automates discovery of interpretable Lagrangians from data.
problem Lack of interpretable Lagrangian discovery methods.
method Data-driven machine learning algorithm to derive interpretable Lagrangians.
result Automated discovery of interpretable Lagrangians and conservation laws.
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.
Robot science discovers new materials faster.
problem Discovering advanced materials in complex synthesis landscapes.
method Closed-loop, active learning-driven autonomous system.
result Discovery of a novel epitaxial nanocomposite phase-change memory material.
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%.
Differentiable causal discovery methods perform robustly under model violations.
problem Causal discovery algorithms struggle with real-world data due to unverifiable causal assumptions.
method Benchmarked differentiable causal discovery methods under eight model assumption violations.
result Differentiable causal discovery methods exhibit robust performance under Structural Hamming Distance and Structural Intervention Distance metrics.
Nonparametric IPSS selects features with false discovery control.
problem Feature selection in high-dimensional data with theoretical false discovery control.
method Integrated Path Stability Selection (IPSS) applied to nonparametric feature importance scores.
result IPSS accurately controls false discovery rate and detects more true positives than existing methods.
DESMILES uses deep learning to improve drug discovery by optimizing molecule properties.
problem Improving the efficiency and accuracy of drug discovery through better molecular design.
method DESMILES is a deep neural network model that optimizes molecular properties for drug discovery.
result DESMILES achieved a 77% lower failure rate in modifying molecules to inhibit the dopamine receptor D2 compared to state-of-the-art models.
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.
New algorithm discovers causal graphs efficiently from observational data.
problem Discovering causal graphs from observational data efficiently.
method Approximating the score function using machine learning and applying scalable techniques.
result DAS algorithm reduces complexity and achieves competitive accuracy.
DeepGG generates graph distributions for drug discovery and molecular design.
problem Learning graph distributions for various applications.
method Improved deep graph generator based on deep state machines with graph and node embeddings.
result The state machine design favors specific graph distributions.
The paper examines how timing of observations affects causal discovery methods.
problem The sensitivity of causal discovery methods to mismatched observation timing.
method Empirical and theoretical analysis of classical and recent causal discovery methods.
result Causal discovery methods are sensitive to sampling rate and window length.
We introduce a minorization-maximization approach to optimizing common measures of discovery significance in high energy physics. The approach alternates between solving a weighted binary classification problem and updating class weights in a simple, closed-form manner. Moreover, an argument based on convex duality sho…
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…
New methods control false discoveries near the boundary in conformal novelty detection.
problem Over-optimistic assessments near the rejection threshold in conformal novelty detection.
method Support line (SL) correction and alternative procedures to control boundary false discovery rate (bFDR).
result New procedures control the boundary false discovery rate (bFDR) in the conformal setting.
Improves material discovery through better model evaluation metrics.
problem Standard error metrics mislead in material discovery.
method Introduces Pareto shell-scope error for model evaluation.
result Novel diagnostic tools and insights for acquisition function design.
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.
A new method uses LLMs to discover causal pathways that affect fairness in machine learning.
problem Discovering fairness-relevant causal pathways in the presence of noise and confounding.
method Hybrid LLM-guided causal discovery framework combining active learning and dynamic scoring.
result LLM-guided methods, including the proposed active, dynamically scored variant, outperform baselines in recovering fairness-relevant structure under noisy conditions.
AMPL is a new software pipeline for drug discovery models.
problem Reproducibility and traceability in drug discovery models.
method Modular and extensible software pipeline for machine learning models.
result Physicochemical descriptors and deep learning outperform traditional fingerprints.
GeneDisco benchmarks experimental design for drug discovery.
problem Vast experimental design space in drug discovery.
method Machine learning for optimal experimental design.
result Standardised benchmark suite for active learning.
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.
MetaPhysiCa tackles robust physics-informed machine learning for OOD tasks.
problem Designing robust PIML methods for OOD forecasting tasks in physics.
method Meta-learning procedure for causal structure discovery including invariant risk minimization.
result Significantly outperforms existing PIML and deep learning methods in OOD tasks.
Study examines challenges and applications of machine learning in finance.
problem Challenges in applying machine learning to financial research due to market idiosyncrasies and methodological differences.
method Discussion of adjustments needed to conventional machine learning methodology to account for financial market peculiarities.
result Machine learning can be unified with financial research as a robust complement to econometric methods.
CD-RCA method identifies causal relationships in prediction errors without predefined graphs.
problem Challenges in diagnosing prediction errors due to lack of transparency in black-box models.
method Causal-Discovery-based Root-Cause Analysis (CD-RCA) method that estimates causal relationships without predefined causal graphs.
result CD-RCA outperforms heuristic attribution methods in identifying variable contributions to prediction errors.
New framework discovers non-affine continuous symmetries in neural networks.
problem Lack of efficient methods for detecting non-affine continuous symmetries in neural networks.
method Computational framework for discovering infinitesimal generators of multi-parameter group actions.
result Framework can discover non-affine continuous symmetries in neural networks.
We address the problem of latent truth discovery, LTD for short, where the goal is to discover the underlying true values of entity attributes in the presence of noisy, conflicting or incomplete information. Despite a multitude of algorithms to address the LTD problem that can be found in literature, only little is kno…
Recent advances in machine learning have made significant contributions to drug discovery. Deep neural networks in particular have been demonstrated to provide significant boosts in predictive power when inferring the properties and activities of small-molecule compounds. However, the applicability of these techniques …
Theoretical model for iterative user discovery in recommender systems.
problem Iterative feedback loops in recommender systems and their biases.
method Theoretical framework to model system evolution and convergence properties.
result Theoretical bounds and convergence properties on user discovery and blind spots.
Paper proposes knockoff-based methods to simplify deep neural networks by controlling false discovery rates.
problem High-dimensional deep neural networks with many irrelevant parameters and inputs.
method Knockoff methods combined with regularized neural networks for variable screening.
result Proposed algorithms show satisfactory performance in controlling false discovery rates.
Discovery of causal relations from observational data is essential for many disciplines of science and real-world applications. However, unlike other machine learning algorithms, whose development has been greatly fostered by a large amount of available benchmark datasets, causal discovery algorithms are notoriously di…
Operating with ignorance is an important concern of the Machine Learning research, especially when the objective is to discover knowledge from the imperfect data. Data mining (driven by appropriate knowledge discovery tools) is about processing available (observed, known and understood) samples of data aiming to build …
Develops robust knockoffs for controlling false discoveries in financial data.
problem Challenges in variable selection with highly correlated data in finance and economics.
method Robustified knockoff framework addressing high dependence and time correlation.
result Identifies new important groups of factors on top of known drivers.
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.
PODNet discovers plannable options from unstructured demonstrations.
problem Learning from unstructured, multi-objective demonstrations.
method Custom categorical variational autoencoder, recurrent option inference network, option-conditioned policy network, and option dynamics model.
result PODNet enables learning from demonstration for multiple tasks and planning.
The paper investigates causal relationships in heart failure prediction using machine learning.
problem Understanding the causal relationships between clinical variables and heart failure.
method Proposes a new computational framework for causal structure discovery (CSD) of mixed-type clinical variables for binary disease outcomes.
result Feature importance from nonlinear classifiers strongly correlates with causal strength of variables, but not differentiating cause and effect.
CausalRivers benchmarks causal discovery methods on real-world river discharge data.
problem Lack of in-the-wild evaluation of causal discovery methods on complex, real-world data.
method Introduces CausalRivers, a large-scale dataset of river discharge data for benchmarking.
result Demonstrates the utility of CausalRivers in evaluating causal discovery methods.
New method uses kernel deviance measures to discover causal relationships in heterogeneous data.
problem Discovering causal relationships in complex, heterogeneous datasets.
method KIIM-HT, a novel score measure based on heterogeneous transformations of RKHS embeddings.
result KIIM-HT outperforms previous methods in causal discovery tasks.
This review explores the use of machine learning in discovering collective variables for biomolecular dynamics.
problem Understanding the conformational dynamics and molecular recognition in biomolecules.
method Statistical analysis of high-dimensional spatiotemporal data generated from molecular dynamics simulations.
result Machine learning algorithms can be used to discover abstract collective variables that describe biomolecular dynamics.
Bayesian framework for robust model discovery from noisy data.
problem Robust model discovery from noisy, sparse and irregular observations of nonlinear systems.
method Bayesian differential programming using Hamiltonian Monte Carlo and sparsity-promoting priors.
result Efficient inference of posterior distributions over plausible models with quantified uncertainty.