FEAT estimates free energy using adaptive transports.
problem Estimating free energy across scientific domains.
method Uses learned transports and stochastic interpolants.
result Provides consistent, minimum-variance estimators.
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48 results for “free energy estimation”
Targeted free energy estimation via learned mappingsphysics.comp-ph
New method uses neural networks to improve free energy estimation.
problem Estimating free energy differences using FEP is limited by insufficient overlap between distributions.
method Developed a neural network to parameterize a high-dimensional mapping in configuration space.
result Demonstrated substantial variance reduction in free energy estimates.
Estimating Gibbs free energies via isobaric-isothermal flowsphysics.comp-ph
New model estimates Gibbs free energies using machine learning and isobaric-isothermal flows.
problem Estimating Gibbs free energies for complex systems.
method Normalizing flows trained to sample isobaric-isothermal ensemble.
result Excellent agreement with established baselines for water phases.
This paper generalizes neural transport learning for free energy estimation in arbitrary state spaces.
problem Efficient estimation of free energy in various state spaces.
method Generalized neural transport learning approach for arbitrary state spaces.
result Validation of the proposed method's effectiveness and efficiency in diverse settings.
A neural network model minimizes region-based free energy for faster inference in MRFs.
problem Efficient inference in complex Markov random fields (MRFs).
method Region-based Energy Neural Network (RENN) that directly minimizes region-based free energy.
result RENN outperforms other methods in marginal distribution estimation, partition function estimation, and MRF learning.
Learned Mappings for Targeted Free Energy Perturbation between Peptide Conformationscond-mat.stat-mech
Deep neural networks improve free energy calculations for peptide conformations.
problem Challenges in developing suitable mappings for free energy perturbation.
method Adapted machine learning approach to train deep neural networks for mapping between Boltzmann distributions.
result Accurate free energy differences calculated between thermodynamic states with spring centers separated by 1 Å and sometimes 2 Å.
New algorithms learn latent variable models without tuning, outperforming existing methods.
problem Learning latent variable models without manual tuning.
method Two particle-based algorithms using free energy minimization and coin betting.
result Learning algorithms are entirely tuning-free and competitive with existing methods.
New inequality shows energy growth and decay in geometric problems.
problem Understanding energy behavior in geometric problems.
method Introduced a symmetric (log-)epiperimetric inequality.
result Energy growth and decay observed in geometric problems.
The free energy is a key quantity of interest in Ising models, but unfortunately, computing it in general is computationally intractable. Two popular (variational) approximation schemes for estimating the free energy of general Ising models (in particular, even in regimes where correlation decay does not hold) are: (i)…
Paper proposes energy objective for training normalizing flows without determinants.
problem Challenges in training normalizing flows due to Jacobian determinants.
method Introduces energy objective based on proper scoring rules, determinant-free.
result Energy objective supports novel model families and competitive performance.
Bayesian free energy remains bounded for deep ReLU networks in overparametrized cases.
problem Understanding the generalization performance of deep ReLU neural networks.
method Analyzes Bayesian free energy in overparametrized deep ReLU neural networks.
result Bayesian free energy is bounded even in overparametrized deep ReLU networks.
Paper improves zero-shot protein stability prediction by clarifying free-energy foundations.
problem Improving zero-shot protein stability prediction using inverse folding models.
method Clarifying the free-energy foundations of inverse folding models and proposing better estimates of relative stability.
result Significant gains in zero-shot performance can be achieved with simple methods.
Normalizing flows for atomic solidsphysics.comp-ph
Normalizing flows model atomic solids without needing ground-truth samples.
problem Modeling atomic solids without ground-truth samples.
method Normalizing flows to transform a base distribution into the target solid.
result Excellent agreement between model estimates and literature values for Helmholtz free energy.
The free energy of a closed 3-manifold is a 2-parameter formal power series which encodes the perturbative Chern-Simons invariant (also known as the LMO invariant) of a closed 3-manifold with gauge group U(N) for arbitrary . We prove that the free energy of an arbitrary closed 3-manifold is uniformly Gevrey-1. As a …
Enhanced diffusion sampling improves rare event sampling in biomolecular simulations.
problem Efficiently sampling rare transition events in biomolecular systems.
method Quantitative steering protocols to generate biased ensembles and exact reweighting.
result Fast, accurate, and scalable estimation of equilibrium properties.
Enhanced diffusion sampling tackles rare event sampling in biomolecular simulations.
problem Efficiently sampling rare transition events in biomolecular simulations.
method Quantitative steering protocols to generate biased ensembles, followed by exact reweighting.
result Fast, accurate, and scalable estimation of equilibrium properties for folding free energies.
Study curves evolving on hypersurfaces with free boundaries, preserving length.
problem Evolution of curves on hypersurfaces with free boundaries.
method Nonlocal evolution equation with nonlinear boundary conditions, short-time existence, uniqueness, and parabolic energy estimates.
result Global existence and convergence to critical points proved.
The inference of correlated signal fields with unknown correlation structures is of high scientific and technological relevance, but poses significant conceptual and numerical challenges. To address these, we develop the correlated signal inference (CSI) algorithm within information field theory (IFT) and discuss its n…
The paper estimates key metrics for linear models with Markov or hidden Markov sources.
problem Estimating free energy, mutual information, and MMSE for linear models with specific signal priors.
method Replica analysis in statistical physics, focusing on Markov and hidden Markov sources.
result The linear model with Markov or hidden Markov sources can be simplified into decoupled AWGN channels.
Study shows TAP free energy minimization provides better posterior inference in high-dimensional linear models.
problem Deviation from true posterior mean and underestimation of posterior uncertainty in variational inference.
method Minimization of TAP free energy in a high-dimensional asymptotic framework, showing geometric and statistical properties.
result Local minimizer of TAP free energy provides consistent estimate of posterior marginals and correctly calibrated posterior inference.
Convergent Message-Passing Algorithms for Inference over General Graphs with Convex Free Energiescs.LG
Inference problems in graphical models can be represented as a constrained optimization of a free energy function. It is known that when the Bethe free energy is used, the fixedpoints of the belief propagation (BP) algorithm correspond to the local minima of the free energy. However BP fails to converge in many cases o…
The Bethe free energy approximation is reliable when convex on a submanifold, the 'Bethe box'.
problem Accuracy of the Bethe free energy approximation in probabilistic inference.
method Analysis of convexity and verification conditions based on the Bethe Hessian matrix.
result The Bethe approximation is mostly accurate if it is convex on a submanifold, the 'Bethe box'.
We present a joint message passing approach that combines belief propagation and the mean field approximation. Our analysis is based on the region-based free energy approximation method proposed by Yedidia et al. We show that the message passing fixed-point equations obtained with this combination correspond to station…
mAIS improves free energy evaluation efficiency.
problem Computational infeasibility of exact free energy evaluation.
method mAIS, a marginalized version of AIS.
result mAIS is more efficient under certain conditions.
Generative model for condensed matter using Riemannian flow matching.
problem Sampling equilibrium distributions in condensed-phase systems.
method Riemannian flow matching to incorporate periodicity, using Hutchinson's trace estimator and cumulant expansion for bias correction.
result Highly accurate free energy estimates on monatomic ice without multistage estimators.
We use matricial free energy to regularize autoencoders, producing Gaussian-like codes.
problem Generating Gaussian-like codes for autoencoders.
method Define a differentiable loss function based on singular values of the code matrix, minimizing matricial free energy.
result Minimizing matricial free energy results in Gaussian-like codes that generalize.
Density estimation is a fundamental problem in statistical learning. This problem is especially challenging for complex high-dimensional data due to the curse of dimensionality. A promising solution to this problem is given here in an inference-free hierarchical framework that is built on score matching. We revisit the…
Study on existence of ground states for free energy on hyperbolic space.
problem Existence of ground states for a free energy functional on hyperbolic space.
method Derived HLS-type inequalities on Cartan-Hadamard manifolds to prove existence.
result Established conditions for the existence of ground states on hyperbolic space.
New particle algorithms optimize latent variable models.
problem Optimizing latent variable models for maximum likelihood estimation.
method Identify gradient flows associated with free energy functional and discretize them to create particle-based algorithms.
result Novel particle algorithms scale to high-dimensional settings and perform well in experiments.
New result on critical points of Bethe free energy under deformation retracts.
problem Characterizing critical points of Bethe free energy for complex graphs.
method Analyzing homotopy types and deformation retracts of factor graphs.
result Critical points of Bethe free energy are invariant under deformation retracts.
The nonlocal Almgren problemmath.AP
Investigates convexity of minimizers under mass constraint using nonlocal perimeter and potential.
problem Convexity of minimizers under mass constraint.
method Nonlocal free energy with nonlocal perimeter and convex potential.
result Quantitative stability theorem for nonlocal free energy assuming symmetry on the potential.
Coupling between Phase Separation and Geometry on a Closed Elastic Curve: Free Energy Minimization and Dynamicscond-mat.soft
Study of phase separation and geometry on a closed elastic curve, including dynamics and free energy minimization.
problem Free energy and dynamics of a closed elastic filament coupled to a scalar concentration field.
method Analytical and numerical simulations of coupled Willmore flow and Cahn--Hilliard gradient flow on differential geometry.
result Qualitative changes in free energy landscape due to closure constraint, leading to metastable and stable multi-domain morphologies.
Active inference minimizes expected free energy for optimal behavior.
problem Understanding and optimizing behavior in complex systems.
method Combines Bayesian decision theory, optimal Bayesian design, and the free energy principle.
result Active inference emerges as a unified framework for information-seeking, utility maximization, and goal-directed behavior.
The Duffing oscillator's parameters are identified online using variational message passing.
problem Estimating parameters of a nonlinear Duffing oscillator in real-time.
method Variational message passing on a factor graph of the Duffing oscillator's generative model.
result The online inference procedure performs as well as offline methods.
Paper analyzes the free energy of CNNs with skip connections in Bayesian learning.
problem Dependency of CNNs with skip connections on the number of parameters.
method Examines the Bayesian free energy of CNNs with and without skip connections.
result The upper bound of free energy of Bayesian CNN with skip connections does not depend on overparametrization.
New method resolves nonidentifiability in mixture models.
problem Nonidentifiability in marginal models of mixture models.
method Introducing an effective temperature to generalize the marginal likelihood.
result Maximization of the generalized likelihood leads to unique results.
The paper proves formulas for capillary surfaces and applies them to inequalities and area estimates.
problem Understanding capillary surfaces and their properties.
method Established monotonicity formulas for capillary surfaces in half-space and unit ball.
result Extended Li-Yau-type inequalities and optimal area estimates for capillary surfaces.
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.
New method estimates Nishimori temperature for node classification in weighted graphs.
problem Estimating Nishimori temperature for Bayesian inference.
method Spectral method using eigenvalues of Bethe Hessian matrix.
result Spectral method outperforms existing approaches in node classification.
We address the problem of computing approximate marginals in Gaussian probabilistic models by using mean field and fractional Bethe approximations. We define the Gaussian fractional Bethe free energy in terms of the moment parameters of the approximate marginals, derive a lower and an upper bound on the fractional Beth…
Study finds surfaces in spherical caps that maximize modified energy.
problem Geometry of surfaces with free boundaries and capillary conditions.
method Monotonicity formulae and energy maximization analysis.
result Capillary minimal surfaces maximize a modified energy in their conformal orbit.
FEPS models agents to learn and act in complex environments without deep neural networks.
problem Modeling complex adaptive systems and understanding self-organizing behavior.
method Introducing Free Energy Projective Simulation (FEPS) within the constraints of the free energy principle and active inference.
result FEPS agents resolve ambiguity and infer optimal policies in partially observable environments.
This article provides some estimates for the relative sizes of the electric and magnetic contributions to the energy functional for the minimum energy configuration of an SU(2) gauge field on R^3 in the presence of an source in a fixed ball. The surprising fact is that the contribution to both energies from the free fi…
Study free energy in spherical spin glasses, proving universality dichotomy.
problem Analyzing free energy in spherical spin glass models with different tail exponents.
method Introduced a tail-adapted normalization and used universality dichotomy.
result Sharp universality dichotomy for free energy across different tail exponents.
Unified framework for planning under uncertainty using variational inference.
problem Planning under uncertainty with separate objectives for exploration and exploitation.
method Variational inference on a generative model augmented with priors.
result EFE-based planning emerges as variational inference, enabling scalable, resource-aware policies.
The paper shows that energy futures yield curves have an affine geometry.
problem Estimating dynamic behavior of yield curves from data while avoiding arbitrage.
method Finite dimensional models for yield curves, diffusion coefficients, and compatibility conditions.
result The compatibility of yield curves with diffusion coefficients forces an affine geometry.
The free energy functional has recently been proposed as a variational principle for bounded rational decision-making, since it instantiates a natural trade-off between utility gains and information processing costs that can be axiomatically derived. Here we apply the free energy principle to general decision trees tha…
Simultaneous Estimation of Noise Variance and Number of Peaks in Bayesian Spectral Deconvolutionphysics.data-an
The heuristic identification of peaks from noisy complex spectra often leads to misunderstanding of the physical and chemical properties of matter. In this paper, we propose a framework based on Bayesian inference, which enables us to separate multipeak spectra into single peaks statistically and consists of two steps.…