This review explores the use of machine learning in discovering collective variables for biomolecular dynamics.
arXiv research
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Modeling business cycles via collective risk fluctuations in economic agents' risk space.
Current economic theories miss most of economic dynamics.
Generative model learns conditional distributions on collective variable levels.
ISOKANN learns collective variables and effective dynamics for metastable transitions.
New method learns collective variables using autoencoders for molecular simulations.
Scientific and business practices are increasingly resulting in large collections of randomized experiments. Analyzed together, these collections can tell us things that individual experiments in the collection cannot. We study how to learn causal relationships between variables from the kinds of collections faced by m…
Proposes a new model for joint probability distributions in computer vision.
Proposes a method for selecting important variables in high-dimensional data.
Recourse explanations can become invalid if collective actions change statistical data.
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…
This paper proposes a general adaptive procedure for budget-limited predictor design in high dimensions called two-stage Sampling, Prediction and Adaptive Regression via Correlation Screening (SPARCS). SPARCS can be applied to high dimensional prediction problems in experimental science, medicine, finance, and engineer…
Develops a framework for analyzing multi-agent and many-body systems with feedback loops.
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…
New CVs preserve transition rates in molecular dynamics.
A method for collecting human supervision that combines rules and instance labels.
Selection of appropriate collective variables for enhancing sampling of molecular simulations remains an unsolved problem in computational biophysics. In particular, picking initial collective variables (CVs) is particularly challenging in higher dimensions. Which atomic coordinates or transforms there of from a list o…
Extracts intrinsic spatial coordinates for complex agent systems to learn PDEs.
Macromolecular and biomolecular folding landscapes typically contain high free energy barriers that impede efficient sampling of configurational space by standard molecular dynamics simulation. Biased sampling can artificially drive the simulation along pre-specified collective variables (CVs), but success depends crit…
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…
Enhances diffusion-based sampling for molecular systems.
Paper proposes a deep RL method for hedging variable annuities, outperforming misspecified models.
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 …
This work models variability in composite blades' vibrations.
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…
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…
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 …
Adaptive PCR improves panel data analysis with uniform guarantees.
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 …
This article describes the R package varrank. It has a flexible implementation of heuristic approaches which perform variable ranking based on mutual information. The package is particularly suitable for exploring multivariate datasets requiring a holistic analysis. The core functionality is a general implementation of…
The model interpretation is essential in many application scenarios and to build a classification model with a ease of model interpretation may provide useful information for further studies and improvement. It is common to encounter with a lengthy set of variables in modern data analysis, especially when data are coll…
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…
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 …
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…
Optimizes resource allocation for distributed parameter estimation in sensor networks.
In this study, we propose an automatic learning method for variables selection based on Lasso in epidemiology context. One of the aim of this approach is to overcome the pretreatment of experts in medicine and epidemiology on collected data. These pretreatment consist in recoding some variables and to choose some inter…
A new method selects important variables for clustering from dependency networks.
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…
Study on elastic curves with variable stiffness, derived from bending energy.
Improves code2vec for Java classes by obfuscating variable names.
Gradient boosting of regression trees is a competitive procedure for learning predictive models of continuous data that fits the data with an additive non-parametric model. The classic version of gradient boosting assumes that the data is independent and identically distributed. However, relational data with interdepen…
New method for fitting graphical models with latent variables using regularized conditional likelihood.
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…
In this thesis we discuss machine learning methods performing automated variable selection for learning sparse predictive models. There are multiple reasons for promoting sparsity in the predictive models. By relying on a limited set of input variables the models naturally counteract the overfitting problem ubiquitous …
Precisely forecasting wind speed is essential for wind power producers and grid operators. However, this task is challenging due to the stochasticity of wind speed. To accurately predict short-term wind speed under uncertainties, this paper proposed a multi-variable stacked LSTMs model (MSLSTM). The proposed method uti…
Valid p-value for bounded random variables without distributional assumptions.
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…
Bayesian method selects subsets for LMMs with structured dependence.