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48 results for collective variables

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.

Modeling business cycles via collective risk fluctuations in economic agents' risk space.

problem Understanding and predicting business cycles through economic agents' risk dynamics.
method Continuous numerical risk grades for economic agents, modeling collective economic variables and flows as functions of risk coordinates, deriving equations for their evolution.
result Business and credit cycles are explained as fluctuations of collective economic variables and their mean risks in the risk space of economic agents.

Current economic theories miss most of economic dynamics.

problem Accuracy of economic theories and policies depend on economic variables and processes.
method Identify and analyze overlooked economic variables and processes.
result Many economic variables and processes not accounted for in current theories.

Generative model learns conditional distributions on collective variable levels.

problem Modeling conditional probability distributions on collective variable levels.
method General and efficient learning approach, data enrichment strategy.
result Effective generative models on different level-sets of collective variables.

ISOKANN learns collective variables and effective dynamics for metastable transitions.

problem Understanding metastable transitions in complex molecular systems.
method Integrates Koopman operators with neural networks to extract CVs and effective dynamics.
result Reconstructs coarse-grained kinetics and reproduces transition times across barriers.

New method learns collective variables using autoencoders for molecular simulations.

problem Learning low-dimensional slow degrees of freedom (collective variables) for molecular simulations.
method Iterative method involving CV learning with autoencoders and reweighting scheme.
result Achieves convergence of learned collective variables.

Proposes a new model for joint probability distributions in computer vision.

problem Limitation of existing models in meeting diverse downstream tasks.
method Uses parametric conditional probability distributions for each group of variables conditioned on the rest.
result Models can be used for any downstream task without task-specific design.

Proposes a method for selecting important variables in high-dimensional data.

problem High-dimensional classification problems with many noise variables.
method Probability-based nonparametric multiple-class classification method with variable selection.
result The method can have prediction power similar to Bayes rule and retains interpretability.

Recourse explanations can become invalid if collective actions change statistical data.

problem Recourse explanations may become invalid due to collective behavior changing data statistics.
method Formal characterization of conditions under which recourse explanations remain valid under performativity.
result Recourse actions may become invalid if they are influenced by or intervene on non-causal variables.

We develop a new framework of uncertainty variables to model uncertainty. An uncertainty variable is characterized by an uncertainty set, in which its realization is bound to lie, while the conditional uncertainty is characterized by a set map, from a given realization of a variable to a set of possible realizations of…

2019-09-24abs ↗pdf ↗

For decomposable score-based structure learning of Bayesian networks, existing approaches first compute a collection of candidate parent sets for each variable and then optimize over this collection by choosing one parent set for each variable without creating directed cycles while maximizing the total score. We target…

2017-07-19abs ↗pdf ↗

New CVs preserve transition rates in molecular dynamics.

problem Designing CVs that accurately capture rare events in high-dimensional systems.
method Integrating manifold learning and group-invariant featurization to construct neural network-based CVs that satisfy orthogonality conditions.
result Achieved a CV for butane that reproduces the anti-gauche transition rate with less than ten percent relative error.

Extracts intrinsic spatial coordinates for complex agent systems to learn PDEs.

problem Modeling collective dynamics of heterogeneous agents.
method Data-driven extraction of intrinsic spatial coordinates, learning PDEs in emergent space.
result Collective dynamics can be approximated through learned PDEs in emergent coordinates.

If the twist numbers of a collection of oriented alternating link diagrams are bounded, then the Alexander polynomials of the corresponding links have bounded euclidean Mahler measure (see Definition 1.2). The converse assertion does not hold. Similarly, if a collection of oriented link diagrams, not necessarily altern…

2004-12-28abs ↗pdf ↗

Enhances diffusion-based sampling for molecular systems.

problem Inefficiency and thermodynamic mode miss in diffusion-based samplers for molecular systems.
method Introduces a sequential bias along collective variables (CVs) to encourage exploration and increase temperature in the projected space.
result Improves efficiency, mode discovery, and free energy estimation; first to demonstrate reactive sampling.

Paper proposes a deep RL method for hedging variable annuities, outperforming misspecified models.

problem Model miscalibration in variable annuity contracts with GMMB and GMDB riders.
method Two-phase deep reinforcement learning approach: training phase in a controlled environment, online learning phase in real market.
result Trained reinforcement learning agent hedges equally well as correct Delta in training phase and outperforms misspecified Deltas.

Inference and learning of graphical models are both well-studied problems in statistics and machine learning that have found many applications in science and engineering. However, exact inference is intractable in general graphical models, which suggests the problem of seeking the best approximation to a collection of …

2015-02-03abs ↗pdf ↗

Granger causality is a fundamental technique for causal inference in time series data, commonly used in the social and biological sciences. Typical operationalizations of Granger causality make a strong assumption that every time point of the effect time series is influenced by a combination of other time series with a…

2019-12-18abs ↗pdf ↗

Modern computing and communication technologies can make data collection procedures very efficient. However, our ability to analyze large data sets and/or to extract information out from them is hard-pressed to keep up with our capacities for data collection. Among these huge data sets, some of them are not collected f…

2019-01-29abs ↗pdf ↗

Inference and learning of graphical models are both well-studied problems in statistics and machine learning that have found many applications in science and engineering. However, exact inference is intractable in general graphical models, which suggests the problem of seeking the best approximation to a collection of …

2010-11-15abs ↗pdf ↗

We summarize our recent findings, where we proposed a framework for learning a Kolmogorov model, for a collection of binary random variables. More specifically, we derive conditions that link outcomes of specific random variables, and extract valuable relations from the data. We also propose an algorithm for computing …

2018-06-06abs ↗pdf ↗

The standard linear and logistic regression models assume that the response variables are independent, but share the same linear relationship to their corresponding vectors of covariates. The assumption that the response variables are independent is, however, too strong. In many applications, these responses are collec…

2019-05-08abs ↗pdf ↗

Machine learning provides algorithms that can learn from data and make inferences or predictions on data. Bayesian networks are a class of graphical models that allow to represent a collection of random variables and their condititional dependencies by directed acyclic graphs. In this paper, an inference algorithm for …

2018-12-23abs ↗pdf ↗

Many algorithms for score-based Bayesian network structure learning (BNSL), in particular exact ones, take as input a collection of potentially optimal parent sets for each variable in the data. Constructing such collections naively is computationally intensive since the number of parent sets grows exponentially with t…

2019-05-23abs ↗pdf ↗

Optimizes resource allocation for distributed parameter estimation in sensor networks.

problem Maximizing accuracy in parameter estimation with limited resources.
method Formulates a data collection and collaboration policy design problem as a Fisher information maximization problem. Proposes multi-armed bandit algorithms for learning the optimal policy.
result Identifies optimal data collection and collaboration policies that balance resource use and estimation accuracy.

A new method selects important variables for clustering from dependency networks.

problem Variable selection for clustering in high-cost data scenarios.
method Create dependency networks, rank variables by centrality, select top-n variables.
result Top-n variables improve clustering performance compared to existing methods.

Improves code2vec for Java classes by obfuscating variable names.

problem Code2vec's reliance on variable names makes it vulnerable to typos and attacks.
method Obfuscate variable names during code2vec training and aggregate method embeddings for class-level predictions.
result Obfuscated variable names improve model's robustness and accuracy.

New method for fitting graphical models with latent variables using regularized conditional likelihood.

problem Graphical modeling with latent variables and confounding dependencies.
method Regularized conditional likelihood for exponential family graphical models.
result Framework applicable to broader settings without knowing latent variables' distribution.

Many applications require the collection of data on different variables or measurements over many system performance metrics. We term those broadly as measures or variables. Often data collection along each measure incurs a cost, thus it is desirable to consider the cost of measures in modeling. This is a fairly new cl…

2019-01-02abs ↗pdf ↗

Extending spatio-temporal scale limitations of models for complex atomistic systems considered in biochemistry and materials science necessitates the development of enhanced sampling methods. The potential acceleration in exploring the configurational space by enhanced sampling methods depends on the choice of collecti…

2018-09-18abs ↗pdf ↗