New method learns discrete graph diffusion via free-energy gradient flows.
problem Challenges in translating continuous diffusion models to discrete spaces.
method Proposes a novel computational approach using a specific metric on the simplex.
result Recover the underlying functional for various graph classes.
New algorithm trains latent diffusion models using interacting particles.
problem Training latent diffusion models efficiently and accurately.
method Reformulate training as minimizing a free energy functional, then approximate with interacting particles.
result The new algorithm outperforms previous methods in experiments.
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 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.
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.
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.
PVI improves SIVI by directly optimizing ELBO without parametric assumptions.
problem Intractable variational densities in SIVI methods.
method Particle Variational Inference (PVI) using empirical measures to approximate optimal mixing distributions.
result PVI directly optimizes the ELBO and performs favorably compared to other SIVI methods.
The paper studies geometric properties of hydrodynamical density manifolds.
problem Understanding the geometry of hydrodynamical density manifolds.
method Formulating connections, gradients, Hessians, parallel transports, and curvatures on these manifolds.
result Closed-form formulas for sectional curvatures in one-dimensional density manifolds.
We present a novel approximate inference method for diffusion processes, based on the Wasserstein gradient flow formulation of the diffusion. In this formulation, the time-dependent density of the diffusion is derived as the limit of implicit Euler steps that follow the gradients of a particular free energy functional.…
A new algorithm for learning shallow neural networks with infinite width.
problem Learning shallow over-parameterized neural networks.
method Sinkhorn proximal algorithm approximating mean field learning dynamics.
result The algorithm performs gradient descent of the free energy associated with the risk functional.
New gradient estimator improves training for normalizing flows.
problem Training normalizing flows for complex models.
method Developed a new gradient estimator for Stochastic Gradient Descent.
result Significantly faster and more precise training for φ^4 model.
Proves error bounds for PGD, extending log-Sobolev and Talagrand inequalities.
problem Maximum likelihood estimation of large latent variable models.
method Extending log-Sobolev and Talagrand inequalities to models with strongly concave log-likelihoods.
result Non-asymptotic error bounds for PGD in models satisfying LSI and PŁI.
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.
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.
New method learns population dynamics from snapshots, outperforming existing models.
problem Capturing periodic and other dynamical properties of population dynamics.
method Wasserstein Lagrangian Mechanics (WLM) for learning second-order dynamics from observed marginals.
result WLM outperforms existing methods across various dynamics, including vortex dynamics, embryonic development, and flocking.
New framework improves EM algorithm convergence under log-Sobolev inequality.
problem Improving convergence of the EM algorithm.
method Extending gradient flow techniques to EM algorithm, using free energy representation.
result Exponential convergence of EM algorithm under log-Sobolev inequality.
Stochastic normalizing flows improve lattice field theory simulations.
problem Efficiently sample lattice field theories.
method Combining neural-network layers with Monte Carlo updates.
result Stochastic normalizing flows are equivalent to out-of-equilibrium simulations.
Gradient flow in a potential energy (or Euclidean action) landscape provides a natural set of paths connecting different saddle points. We apply this method to General Relativity, where gradient flow is Ricci flow, and focus on the example of 4-dimensional Euclidean gravity with boundary S^1 x S^2, representing the can…
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 study the long time existence theory for a non local flow associated to a free boundary problem for a trapped non liquid drop. The drop has free boundary components on two horizontal plates and its free energy is anisotropic and axially symmetric. For axially symmetric initial surfaces with sufficiently large volume…
We propose to learn deep undirected graphical models (i.e., MRFs) with a non-ELBO objective for which we can calculate exact gradients. In particular, we optimize a saddle-point objective deriving from the Bethe free energy approximation to the partition function. Unlike much recent work in approximate inference, the d…
SGD trains ReLU networks to implement piecewise linear maps with at most 3 knot points.
problem Understanding the training dynamics of neural networks trained via SGD.
method Mean-field analysis of a two-layer ReLU network trained via SGD for a univariate regression problem.
result At convergence, SGD-trained ReLU networks implement piecewise linear maps with at most 3 knot points.
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.
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…
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.
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.
Learning in restricted Boltzmann machine is typically hard due to the computation of gradients of log-likelihood function. To describe the network state statistics of the restricted Boltzmann machine, we develop an advanced mean field theory based on the Bethe approximation. Our theory provides an efficient message pas…
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.
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 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.
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.
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.
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…
We study the evolution of the renormalized volume functional for asymptotically Poincare-Einstein metrics (M,g) which are evolving by normalized Ricci flow. In particular, we prove that the time derivative of the renormalized volume along the flow is the negative integral of scal(g(t)) + n(n-1) over the manifold. This …
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.
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.
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.
New method combines deep learning and quantum mechanics for efficient molecular statistics.
problem Computational expense in extracting statistics from molecular systems.
method Adaptive Markov chain Monte Carlo with Normalizing Flow and MLP for quantum accuracy.
result Rapid convergence to Boltzmann distribution and accurate thermodynamic observables.
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.
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 N. We prove that the free energy of an arbitrary closed 3-manifold is uniformly Gevrey-1. As a …
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…
Multicomponent bilayer structures arise as the ubiquitous plasma membrane in cellular biology and as blends of amphiphilic copolymers used in electrolyte membranes, drug delivery, and emulsion stabilization within the context of synthetic chemistry. We develop the multicomponent functionalized Cahn-Hilliard (mFCH) free…
Loopy and generalized belief propagation are popular algorithms for approximate inference in Markov random fields and Bayesian networks. Fixed points of these algorithms correspond to extrema of the Bethe and Kikuchi free energy. However, belief propagation does not always converge, which explains the need for approach…
Bio-inspired neural networks use predictive coding for efficient weight updates.
problem Training artificial neural networks efficiently and biologically plausibly.
method Predictive Coding (PC) updates weights locally using only local information.
result PC provides theoretical advantages like automatic gradient scaling.
Bayesian inference learns free energy landscapes from experimental data.
problem Characterize the free energy landscape of classical many-body systems from experimental data.
method Combines non-parametric Bayesian inference with physically-motivated constraints to automate the construction of approximate free energy functionals.
result Inference algorithms yield a probability distribution over free energy functionals, leading to highly accurate analytic expressions.
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.
We address the problem of computing approximate marginals in Gaussian probabilistic models by using mean field and fractional Bethe approximations. As an extension of Welling and Teh (2001), we define the Gaussian fractional Bethe free energy in terms of the moment parameters of the approximate marginals and derive an …
iEFM trains CNF models from unnormalized densities efficiently.
problem Training generators from energy functions or unnormalized densities.
method Iterated energy-based flow matching (iEFM) with simulation-free objective.
result iEFM outperforms existing methods in probabilistic modeling.