Olympus benchmarks optimization algorithms for noisy experiments.
problem Benchmarking optimization algorithms on realistic experimental scenarios is challenging.
method Introduces Olympus, a software package for benchmarking optimization algorithms on synthetic experiments.
result Mitigates barriers in benchmarking optimization algorithms on realistic experimental scenarios.
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.
Bayesian optimization identifies optimal alloy formulations.
problem Accelerated discovery in materials science with autonomous systems.
method Bayesian optimization over problem formulation space.
result Framework converges on optimal alloy formulations.
Bayesian optimization simplifies bioprocess engineering experiments.
problem Complex biological systems and experimental uncertainty.
method Adapts classical Bayesian optimization for bioprocess engineering.
result Provides accessible introduction to Bayesian optimization for practitioners.
The paper improves experimental design by weighting diversity metrics with quality, leading to more diverse and effective discoveries.
problem Existing experimental design techniques favor exploitation over exploration, leading to local optima and insufficient diversity.
method The paper extends Vendi scores to account for quality and applies them to various experimental design problems.
result Quality-weighted Vendi scores allow for better balance between quality and diversity, resulting in 70%-170% more effective discoveries.
New deep learning method simplifies parameter estimation design.
problem Optimal experimental design for parameter estimation with non-linear systems.
method Training a deep network as a Likelihood Free Estimator to simplify design process.
result Deep design improves parameter recovery quality and simplifies design process.
GPR enhances materials discovery by automating parameter space exploration.
problem Automating exploration of large, high-dimensional parameter spaces in materials science.
method Gaussian process regression with inhomogeneous measurement noise and anisotropic kernels.
result Importance and benefits of tuning GPR for materials science experiments.
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.
Novel approach to learn CTBNs from data with minimal interventions.
problem Learning CTBNs from time-course data with limited resources.
method Variational approximation of expected information gain for experimental design.
result Semi-analytical expression for structure and parameter learning.
Study improves materials discovery for high-entropy alloys using sparse linear models.
problem Inefficient materials discovery due to combinatorial explosion in alloy compositions.
method Sparse mixed linear modeling with anchor-based guidance for feature selection and prediction.
result Developed a method that balances predictive performance and interpretability for materials discovery.
vsOED optimizes experiment design with reinforcement learning for Bayesian models.
problem Optimizing the sequence of experiments in Bayesian models for efficient data collection.
method Reinforcement learning with variational posterior approximations to optimize design policy.
result vsOED achieves superior sample efficiency compared to existing methods.
A new method for experimental design focuses on predicting downstream quantities of interest.
problem Designs that maximize parameter learning may not maximize downstream quantity prediction.
method Likelihood-free goal-oriented optimal experimental design (LF-GO-OED) using ABC density ratio estimation.
result LF-GO-OED maximizes the expected information gain for downstream quantities.
Deep learning excels in AI but struggles with causal physics.
problem Deep learning struggles with causal relationships in physical sciences.
method Combining Bayesian methods, physical constraints, and causal models.
result Deep learning can mislead in systems with unclear causal relationships.
MACE architecture outperforms alternatives in various molecular and materials science tasks.
problem Improving machine learning force fields for diverse molecular and materials science applications.
method Evaluation of MACE architecture on various datasets and tasks, demonstrating data efficiency and excellent performance.
result MACE architecture generally outperforms alternatives across a wide range of systems, including amorphous carbon, universal materials modelling, and organic chemistry.
Factor Engine simplifies financial factor computation and analysis in Python.
problem Efficient computation and analysis of financial factors.
method Modular, extensible Python library with decorators, integrates with data science ecosystem.
result Mispricing factors computed by Factor Engine and Stata implementation are highly similar.
Study uses Bayesian Optimization to analyze noise effects in materials research.
problem Optimizing materials with many variables and experimental noise.
method Batch Bayesian Optimization with synthetic data analysis.
result Noise sensitivity varies by problem landscape, impacting optimization outcomes.
New method estimates treatment effects in complex interference settings.
problem Challenges in estimating treatment effects due to unknown interference.
method Higher-order causal message passing for non-linear feature learning.
result Effective estimation of treatment effect dynamics in complex interference.
Word embeddings have demonstrated strong performance on NLP tasks. However, lack of interpretability and the unsupervised nature of word embeddings have limited their use within computational social science and digital humanities. We propose the use of informative priors to create interpretable and domain-informed dime…
We propose a generic model for multiple choice situations in the presence of herding and compare it with recent empirical results from a Web-based music market experiment. The model predicts a phase transition between a weak imitation phase and a strong imitation, `fashion' phase, where choices are driven by peer press…
Algorithm selects optimal experiments in Markov chains to learn unknown quantities.
problem Designing efficient experiments in Markov chains to learn about unknown quantities.
method Proposes extsc{markov-design} algorithm for sequential policy selection.
result Algorithm provably converges to optimal measurement allocation.
Implicit stochastic models, where the data-generation distribution is intractable but sampling is possible, are ubiquitous in the natural sciences. The models typically have free parameters that need to be inferred from data collected in scientific experiments. A fundamental question is how to design the experiments so…
A simpler metric for latent space geometry.
problem Complexity in capturing geometric structure of data manifolds.
method Prior-based approximate latent Riemannian metric.
result The proposed metric is simple, efficient, and robust.
Optimal sensor placement minimizes information loss from simulations.
problem Designing efficient sensor networks for spatiotemporal processes.
method Model-based sensor placement criterion with sparse variational inference and Gauss-Markov priors.
result Our method identifies sensor networks that minimize information loss from simulated data.
New method uses approximate KLD for intractable likelihood models.
problem Designing experiments for models with intractable likelihoods.
method Derive a lower bound of KLD utility, express it in terms of entropies, and evaluate efficiently.
result Demonstrated the performance of the proposed method through numerical examples.
The paper introduces metrics to objectively evaluate interpretability methods.
problem Lack of objective evaluation metrics for interpretability methods.
method Proposes a set of metrics to evaluate interpretability methods along simplicity and broadness.
result Validated metrics on different benchmark tasks and showed their utility in method selection.
New method uses imperfect LLM annotations for valid statistical inference in social science.
problem Inaccurate large language model annotations in social science research.
method Design-based supervised learning (DSL) combining imperfect LLM surrogates with gold-standard labels.
result DSL provides valid statistical inference with comparable predictive accuracy to existing methods.
Ultra-short laser pulses with femtosecond to attosecond pulse duration are the shortest systematic events humans can create. Characterization (amplitude and phase) of these pulses is a key ingredient in ultrafast science, e.g., exploring chemical reactions and electronic phase transitions. Here, we propose and demonstr…
Recent experimental advances in neuroscience have opened new vistas into the immense complexity of neuronal networks. This proliferation of data challenges us on two parallel fronts. First, how can we form adequate theoretical frameworks for understanding how dynamical network processes cooperate across widely disparat…
New method improves experimental design under model misspecification.
problem Improving experimental design under time and budget constraints with model misspecification.
method Developed a new acquisition function (R-IDeA) that targets representativeness, informativeness, and de-amplification.
result The new method outperforms methods focusing on representativeness or informativeness alone.
Biology has changed radically in the last two decades, transitioning from a descriptive science into a design science. Synthetic biology allows us to bioengineer cells to synthesize novel valuable molecules such as renewable biofuels or anticancer drugs. However, traditional synthetic biology approaches involve ad-hoc …
Dataset of Bose-Einstein condensates images aids ML in many-body physics.
problem Understanding solitons in Bose-Einstein condensates.
method Machine learning (ML) framework with convolutional neural networks and physics-informed classifiers.
result Automatic labeling of solitonic excitations in experimental images.
GIT uses gradient estimators to target interventions for causal discovery.
problem Challenges in inferring causal structure from observational data.
method GIT uses gradient estimators to target interventions for causal discovery.
result GIT performs on par with competitive baselines, surpassing them in low-data regimes.
First principles modeling of physical systems has led to significant technological advances across all branches of science. For nonlinear systems, however, small modeling errors can lead to significant deviations from the true, measured behavior. Even in mechanical systems, where the equations are assumed to be well-kn…
The Wisdom of Crowds (WOC), as a theory in the social science, gets a new paradigm in computer science. The WOC theory explains that the aggregate decision made by a group is often better than those of its individual members if specific conditions are satisfied. This paper presents a novel framework for unsupervised an…
Researchers propose better probabilistic models for deep learning.
problem Using cross-entropy loss for non-categorical data.
method Introducing continuous-categorical distribution and proposing probabilistic alternatives.
result Potential for outperformance in deep learning models with proper probabilistic treatment.
The paper uses optimal transport to calibrate stochastic simulations.
problem Improper fidelity of stochastic simulators in scientific applications.
method Optimal transport theory applied to neural network corrections.
result Calibrated stochastic simulations improve fidelity to reality.
GOAL algorithm reduces and rotates feature space for small data classification.
problem Challenges in identifying important features for classification in small data settings.
method GOAL algorithm reduces and rotates feature space in a lower-dimensional gauge, providing an analytically tractable solution.
result GOAL algorithm outperforms state-of-the-art ML tools in synthetic and real-world applications.
Data Science is currently a popular field of science attracting expertise from very diverse backgrounds. Current learning practices need to acknowledge this and adapt to it. This paper summarises some experiences relating to such learning approaches from teaching a postgraduate Data Science module, and draws some learn…
Manifold learning and dimensionality reduction techniques are ubiquitous in science and engineering, but can be computationally expensive procedures when applied to large data sets or when similarities are expensive to compute. To date, little work has been done to investigate the tradeoff between computational resourc…
Peer effects, in which the behavior of an individual is affected by the behavior of their peers, are posited by multiple theories in the social sciences. Other processes can also produce behaviors that are correlated in networks and groups, thereby generating debate about the credibility of observational (i.e. nonexper…
The optimization of expensive-to-evaluate black-box functions over combinatorial structures is an ubiquitous task in machine learning, engineering and the natural sciences. The combinatorial explosion of the search space and costly evaluations pose challenges for current techniques in discrete optimization and machine …
ML methods improve planetary science data analysis.
problem Insufficient use of ML in planetary science.
method Ten recommendations for integrating ML in planetary science.
result Expanding planetary science insights from large datasets.
Machine learning improves wildfire science and management, but requires expert knowledge.
problem Improving wildfire science and management through AI.
method Review of popular ML approaches and their application in six wildfire science domains.
result Opportunities exist for applying more advanced ML methods in wildfire science.
The optimization of composition and processing to obtain materials that exhibit desirable characteristics has historically relied on a combination of scientist intuition, trial and error, and luck. We propose a methodology that can accelerate this process by fitting data-driven models to experimental data as it is coll…
Causal inference from observational data is the goal of many data analyses in the health and social sciences. However, academic statistics has often frowned upon data analyses with a causal objective. The introduction of the term "data science" provides a historic opportunity to redefine data analysis in such a way tha…
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.
Novel framework optimizes experiments for implicit models using mutual information.
problem Optimizing experiments for intractable implicit models.
method Sequential Bayesian Experimental Design using Mutual Information.
result Framework efficiently estimates parameters with few iterations.
PIED optimizes experimental design for inverse problems using physics-informed neural networks.
problem Optimizing experimental design for inverse problems with limited budget and constraints.
method PIED uses physics-informed neural networks (PINNs) for continuous optimization of design parameters in one-shot deployments.
result PIED significantly outperforms existing ED methods in solving inverse problems, including unknown functions.