Generative models accelerate chemical design from properties to structures.
problem Expensive and incremental strategies for optimizing chemical properties.
method Review of current deep generative models and their application to molecular systems.
result Generative models can expedite the design of novel useful compounds.
AC-State discovers minimal latent state for control.
problem Discover minimal latent state from sensory information.
method Multi-step inverse model with information bottleneck.
result Guaranteed discovery of control-endogenous latent states.
New method optimizes sparse inverse covariance estimation with guaranteed optimality.
problem Sparse inverse covariance estimation with robustness over sparsity.
method Cardinality constrained likelihood problem solved using mixed-integer and convex optimization.
result Certifiably optimal solutions with high quality and sparsity guarantees.
SIP framework discovers governing equations in uncertain systems.
problem Discovering governing equations in systems with input variability and noisy data.
method SIP framework treats unknown coefficients as random variables and infers their posterior distribution by minimizing Kullback-Leibler divergence.
result SIP consistently identifies correct equations and lowers coefficient error by 82% relative to SINDy.
With the rapid growth of crowdsourcing platforms it has become easy and relatively inexpensive to collect a dataset labeled by multiple annotators in a short time. However due to the lack of control over the quality of the annotators, some abnormal annotators may be affected by position bias which can potentially degra…
This paper learns variational models and solvers for inverse problems from incomplete data.
problem Solving inverse problems with partially observed data.
method Joint learning of variational cost and gradient-based solver as neural networks.
result Joint learning leads to improved reconstruction performance.
ISR creates analytical relationships from data via invertible maps.
problem Creating analytical relationships from datasets.
method Combines INNs and EQL, using invertible maps and sparsity promoting regularization.
result ISR can serve as a normalizing flow for density estimation and solve inverse problems.
Recently, deep learning approaches with various network architectures have achieved significant performance improvement over existing iterative reconstruction methods in various imaging problems. However, it is still unclear why these deep learning architectures work for specific inverse problems. To address these issu…
Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. We demonstrate high-accuracy tuning of poly(2-oxazoline) cloud point via machine learning. With a design space of four repeating units and a ra…
A model learns causal graphs from summary statistics of synthetic data.
problem Causal discovery algorithms are brittle with large sets of variables and limited data.
method A supervised model trained on synthetic data predicts causal graphs from summary statistics.
result The model generalizes well beyond its training set and runs on large graphs.
A test for sparsity in Bayesian networks helps choose algorithms.
problem Selecting appropriate structure discovery algorithms for Bayesian networks.
method Developed a hypothesis test using the largest eigenvalue of the normalized inverse covariance matrix.
result The hypothesis test can determine if a BN has max in-degree greater than 1.
Improved causal discovery methods for large graphs without strict assumptions.
problem Sub-optimal solutions due to faithfulness assumption violations.
method Super-structure estimation and local search strategies.
result The proposed method scales to hundreds of nodes with high accuracy.
Unified derivation of diffusion models using PDEs for inverse problems.
problem Solving inverse problems in physics-based applications.
method Deriving diffusion models using PDEs for a unified approach.
result Unified derivation and new class of variance preserving models.
This paper is concerned with the numerical solution of model-based, Bayesian inverse problems. We are particularly interested in cases where the cost of each likelihood evaluation (forward-model call) is expensive and the number of un- known (latent) variables is high. This is the setting in many problems in com- putat…
This work discovers algebraic structures from data using a differentiable measure.
problem Discovering discrete algebraic rules from data.
method Formalizes the problem through Cayley-table completion and uses HyperCube operator-valued tensor factorization.
result Derives an absolute lower bound for the differentiable measure of algebraic complexity, proving it is attained only for group structures.
Deep generative model discovers inhibitors for unknown targets.
problem Discovering novel inhibitor molecules for unknown drug targets.
method Deep generative framework trained on protein sequences, small molecules, and interactions.
result Micromolar-level inhibition observed for two out of four synthesized candidates, including activity against SARS-CoV-2 variants.
New method converts video of dye plumes into PDEs for better understanding.
problem Inferring continuum models from uncalibrated video data.
method Develops a pipeline to convert grayscale recordings into scalar fields, isolates drift, and identifies transport laws.
result Selected reduced model outperforms advection-diffusion baselines and retains structural interpretability.
Paper proves extended Minkowski Inequality using nonlinear potential theory.
problem Proving an extended Minkowski Inequality for smooth bounded sets.
method Using monotonicity formulas derived from p-capacitary potentials and level set flow. result Stronger conclusions in dimensions n≥8 compared to previous methods. Automated discovery of diverse self-organized patterns in complex systems.
problem Automated identification of interesting spatially localized patterns in self-organizing systems.
method Intrinsically motivated machine learning algorithms (POP-IMGEPs) combined with deep auto-encoders and CPPN primitives.
result Efficiency and effectiveness of the proposed method in discovering diverse patterns compared to baselines.
DDCD uses diffusion models to learn causal structures from noisy data.
problem Scalability and stability issues in high-dimensional causal structure learning.
method Adaptive k-hop acyclicity constraint and denoising score matching objective of diffusion models.
result DDCD achieves competitive performance on synthetic and real-world data.
Paper introduces active and passive causal inference techniques.
problem Causal inference in machine learning.
method Categorizes causal inference techniques into active and passive approaches.
result Describes and discusses various causal inference methods.
Molecular profiling data (e.g., gene expression) has been used for clinical risk prediction and biomarker discovery. However, it is necessary to integrate other prior knowledge like biological pathways or gene interaction networks to improve the predictive ability and biological interpretability of biomarkers. Here, we…
New method disentangles mixed interventional and observational data in SEMs.
problem Learning causal relationships from mixed interventional and observational data.
method Developed a method to disentangle mixed interventional and observational data in linear SEMs with Gaussian noise.
result The method can identify causal graphs up to their interventional Markov Equivalence Class.
STICC clusters geographic objects considering both spatial contiguity and attributes.
problem Discovering repeated geographic patterns with spatial contiguity.
method Spatial Toeplitz Inverse Covariance-Based Clustering (STICC) method.
result STICC significantly outperforms baseline methods in adjusted rand index and macro-F1 score.
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.
New framework uses background knowledge to speed up causal discovery.
problem Scalable causal discovery for large datasets.
method Utilizes background knowledge during causal discovery process.
result Background knowledge reduces computational requirements and improves structure quality.
New method prevents invalid inference after causal discovery.
problem Invalid inference after causal discovery.
method Developed tools for valid post-causal-discovery inference.
result Our method provides reliable coverage while achieving more accurate causal discovery.
In this paper we show how to place Michael Berry's discovery of knotted zeros in the quantum states of hydrogen in the context of general knot theory and in the context of our formulations for quantum knots. Berry gave a time independent wave function for hydrogen, as a map from three space to the complex plane and suc…
LDP speeds up causal discovery by partitioning, improving VAS recall and runtime.
problem Hard causal discovery in nonparametric settings with exponential complexity.
method Local Discovery by Partitioning (LDP) for causal inference around exposure-outcome pairs.
result LDP yields less biased and more precise estimates than baseline methods.
New method learns decisions from collective preferences without individual covariates.
problem Making decisions online without individual covariates.
method Collaborative filtering, matrix completion bandit, ε-greedy policy, online gradient descent, inverse propensity weighting.
result Method outperforms benchmarks and reveals new discoveries.
Interactive learning framework for various settings.
problem Various interactive learning settings.
method Adapted active learning algorithm for interactive structure discovery.
result Noise-tolerant algorithm with favorable query complexity.
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.
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.
Causal discovery improves fMRI analysis, but faces challenges.
problem Challenges in applying causal discovery to fMRI data.
method Identifying and addressing nine challenges in fMRI causal discovery.
result Current methods for fMRI causal discovery need improvement.
New methods for Markov Blanket discovery using MML outperform existing approaches.
problem Causal discovery from large datasets.
method Developed three new methods of Markov Blanket discovery using Minimum Message Length.
result Our best MML method is consistently competitive and has advantageous features.
L2D-CD learns to defer expert recommendations in causal discovery.
problem Combining expert knowledge with data-driven results in causal discovery when expert recommendations may contradict data.
method Adapting learning-to-defer algorithms for pairwise causal discovery, L2D-CD learns a deferral function to select between expert recommendations and data-driven methods.
result L2D-CD outperforms both causal discovery methods and the expert used in isolation, identifying domains where the expert's performance is strong or weak.
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.
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.
New method controls false discoveries in financial asset pricing.
problem Controlling false discoveries in time series with unknown correlations.
method Double bootstrapping method to control false discovery rate.
result Superior statistical power and controlled false discovery rate.
The paper learns particle swarming models from data using Gaussian processes.
problem Understanding the link between individual interaction rules and swarming behavior.
method Proposes a learning approach using Gaussian processes to model latent radial interaction functions and scalar parameters in non-collective friction forces.
result Establishes that a coercivity condition is sufficient for recoverability and provides a finite-sample analysis showing optimal convergence rates.
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.
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.
KEEL improves causal discovery with fuzzy knowledge and complex data.
problem Challenges in causal discovery due to prior knowledge, domain inconsistencies, and small sample sizes.
method Weakly-supervised fuzzy knowledge and data co-driven causal discovery method (KEEL).
result KEEL outperforms state-of-the-art methods in accuracy, robustness, and computational efficiency.
Cluster-DAGs improve causal discovery with prior knowledge.
problem Finding cause-effect relationships from high-dimensional data.
method Cluster-DAGs as prior knowledge framework, modified constraint-based algorithms Cluster-PC and Cluster-FCI.
result Cluster-PC and Cluster-FCI outperform baselines without prior knowledge.
Paper tackles exposure bias in recommender systems using contrastive learning.
problem Exposure bias in large-scale recommender systems.
method Contrastive learning to reduce exposure bias via inverse propensity weighting.
result Contrastive learning effectively reduces exposure bias in recommender systems.
New algorithm tackles hidden confounders in causal discovery.
problem Hidden confounders make causal discovery difficult.
method LFOICA estimates mixing matrix directly without parametric assumptions.
result Computational efficiency makes causal discovery more feasible.
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.
Paper shows intrinsic motivation boosts exploration efficiency in HRL.
problem Efficient exploration and subgoal discovery in model-free HRL.
method Unsupervised learning over agent's experiences for subgoal discovery.
result Intrinsic motivation learning improves exploration efficiency.