New sampler tackles complex discrete energy landscapes efficiently.
problem Stagnation in gradient-based discrete samplers for non-convex settings.
method DREXEL sampler with Replica Exchange and Adjusted Metropolis.
result Proves samplers satisfy detailed balance and converge to target distribution.
Current state-of-the-art discrete optimization methods struggle behind when it comes to challenging contrast-enhancing discrete energies (i.e., favoring different labels for neighboring variables). This work suggests a multiscale approach for these challenging problems. Deriving an algebraic representation allows us to…
SGD with machine learning noise converges to global minimum exponentially fast.
problem Optimizing machine learning models with stochastic gradient descent.
method Analysis of SGD with machine learning noise, focusing on energy landscapes and gradient noise.
result SGD converges to the global minimum exponentially fast under certain conditions.
Enhances gradient-based discrete samplers with parallel tempering for multimodal distributions.
problem Local minima in high-dimensional, multimodal discrete distributions.
method Combines parallel tempering with discrete Langevin proposal, using Metropolis criterion for swaps.
result Significantly faster mixing and better sampling from complex distributions.
We reveal connections between RBMs and Bosons, explaining symmetry breaking in their energy landscapes.
problem Understanding the relationships among different deep generative models and their learning mechanisms.
method Introducing a reciprocal space formulation to RBMs, revealing connections to diffusion processes and Bosons.
result Symmetry breaking in RBM energy landscapes is characterized by singular values and weight matrix eigenvectors.
Smoothed fitness landscape improves protein optimization.
problem Infeasibility of combinatorially large protein sequence space.
method Formulate protein fitness as a graph signal, smooth using Tikunov regularization, and optimize with Gibbs sampling.
result 2.5 fold fitness improvement over training set.
Unified framework for sampling and approximating high-dimensional energy landscapes.
problem Sampling and approximating complex energy landscapes in physical systems with constraints and energy barriers.
method Formulates a minimax optimization problem that jointly adapts surrogate approximation and adaptive sampling.
result Demonstrates effectiveness in biomolecular systems with up to 30 collective variables.
New theory shows predictive coding makes learning landscape easier to navigate.
problem Understanding the impact of predictive coding's inference procedure on learning efficiency.
method Analyzed the geometry of the energy landscape of deep linear networks, proving many non-strict saddles become strict in the equilibrated energy.
result All highly degenerate (non-strict) saddles of the loss become strict in the equilibrated energy, suggesting a more robust learning landscape.
In many statistical learning problems, the target functions to be optimized are highly non-convex in various model spaces and thus are difficult to analyze. In this paper, we compute \emph{Energy Landscape Maps} (ELMs) which characterize and visualize an energy function with a tree structure, in which each leaf node re…
Machine learning techniques are being increasingly used as flexible non-linear fitting and prediction tools in the physical sciences. Fitting functions that exhibit multiple solutions as local minima can be analysed in terms of the corresponding machine learning landscape. Methods to explore and visualise molecular pot…
We explore the energy landscape of a simple neural network. In particular, we expand upon previous work demonstrating that the empirical complexity of fitted neural networks is vastly less than a naive parameter count would suggest and that this implicit regularization is actually beneficial for generalization from fit…
Training neural networks involves finding minima of a high-dimensional non-convex loss function. Knowledge of the structure of this energy landscape is sparse. Relaxing from linear interpolations, we construct continuous paths between minima of recent neural network architectures on CIFAR10 and CIFAR100. Surprisingly, …
We study rough high-dimensional landscapes in which an increasingly stronger preference for a given configuration emerges. Such energy landscapes arise in glass physics and inference. In particular we focus on random Gaussian functions, and on the spiked-tensor model and generalizations. We thoroughly analyze the stati…
HiSS sampling overcomes local mode traps in rugged discrete spaces.
problem Sampling multimodal discrete distributions with gradient-based methods.
method Integrates Metropolis-within-Gibbs framework with logistic convolution.
result HiSS outperforms alternatives on various tasks, including Ising models and binary neural networks.
New method uses adiabatic principles to improve ground-state preparation in quantum computing.
problem Challenges in variational training of complex energy landscapes.
method Iterative Hamiltonian deformation complemented with adiabatic principles.
result Consistent convergence to target ground state through sequence of intermediate problems.
A physics-based method improves data interpolators and regression tasks.
problem Improving accuracy and efficiency in function learning.
method Inspired by statistical mechanics, introduces corrections to minimize energy.
result Improves performance in interpolation and regression tasks, especially in high-dimensional spaces.
Experimental fractal landscape dynamics observed in emulsions.
problem Understanding anomalous motions in soft glassy materials.
method Quantitative analysis of oil droplet trajectories in dense emulsions.
result Experimental fractal geometry matches computational model of soft glassy dynamics.
Improved Langevin Monte Carlo reduces energy barriers for faster optimization.
problem Optimizing functions with high energy barriers.
method Proposes a modified landscape for Langevin Monte Carlo.
result Polynomial dependence on energy barrier in Log-Sobolev constant.
Discrete geometry model approximates Willmore energy.
problem Approximating the Willmore energy for triangulated surfaces.
method A discrete energy defined in the spirit of discrete differential geometry converges to the Willmore energy.
result The discrete energy converges to the Willmore energy in the sense of Γ-convergence. This paper proposes a new optimization algorithm called Entropy-SGD for training deep neural networks that is motivated by the local geometry of the energy landscape. Local extrema with low generalization error have a large proportion of almost-zero eigenvalues in the Hessian with very few positive or negative eigenval…
Riemannian geometry improves protein dynamics analysis.
problem Efficient analysis of protein dynamics data in non-linear spaces.
method Developed a local approximation technique for geodesics and a smooth manifold of protein conformations.
result Geodesics approximate molecular dynamics trajectories and provide realistic summary statistics.
EWFM trains continuous flows with only energy evaluations, improving sample quality with fewer computations.
problem Efficiently sampling from complex, high-dimensional Boltzmann distributions using only energy evaluations.
method Energy-Weighted Flow Matching (EWFM) using importance sampling and iterative/annealed training.
result Improved sample quality with up to 3 orders of magnitude fewer energy evaluations compared to existing methods.
We study the pull-back of the 2-parameter family of quotient elastic metrics introduced in Mio-Srivastava-Joshi on the space of arc-length parameterized loops. This point of view has the advantage of concentrating on the manifold of arc-length parameterized curves, which is a very natural manifold when the analysis of …
The paper proves Γ-convergence of discrete tangent-point energies to continuous energies and ropelength, with applications to biarc curves.
problem Proving convergence of discrete tangent-point energies to continuous energies and ropelength.
method Using biarc curves and interpolation, the paper proves Γ-convergence of discretized tangent-point energies to the continuous tangent-point energies and ropelength functional. result Discrete almost minimizing biarc curves converge to ropelength minimizers and minimizers of continuous tangent-point energies.
Black holes offer insights into machine learning's loss landscapes.
problem Understanding the loss landscape in machine learning.
method Comparing machine learning loss landscapes to black hole entropy.
result Black holes provide an infinite family of potential landscapes with known minima.
The present chapter gives an overview on results for discrete knot energies. These discrete energies are designed to make swift numerical computations and thus open the field to computational methods. Additionally, they provide an independent, geometrically pleasing and consistent discrete model that behaves similarly …
Networks capture pairwise interactions between entities and are frequently used in applications such as social networks, food networks, and protein interaction networks, to name a few. Communities, cohesive groups of nodes, often form in these applications, and identifying them gives insight into the overall organizati…
We introduce a new discretization of O'Hara's Möbius energy. In contrast to the known discretizations of Simon and Kim and Kusner it is invariant under Möbius transformations of the surrounding space. The starting point for this new discretization is the cosine formula of Doyle and Schramm. We then show Γ-convergence…
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.
A new method trains discrete EBMs without sampling.
problem Training EBMs on discrete spaces is hard.
method Energy Discrepancy (ED), a contrastive loss.
result ED offers theoretical guarantees for various perturbation types.
ELS framework improves safety alignment by dynamically steering LLMs towards helpful responses.
problem Over-Refusal in Aligned Large Language Models
method Fine-tuning free framework using an Energy-Based Model (EBM) to dynamically steer LLMs during inference.
result Extensive experiments show a significant reduction in false refusals (from 57.3% to 82.6%) while maintaining safety performance.
DMs emerge from DenseAMs, transitioning from memorization to generalization.
problem Hindered memory retrieval in DenseAMs due to spurious states.
method Examined diffusion models through the lens of DenseAMs, focusing on their generative process.
result Identified a critical phase in DMs transitioning from memorization to generalization.
We investigate a discrete version of the Möbius energy, that is of geometric interest in its own right and is defined on equilateral polygons with n segments. We show that the Γ-limit regarding Lq or W1,q convergence, q∈[1,∞] of these energies as n→∞ is the smooth Möbius energy. This re…
The Möbius energy, defined by O'Hara, is one of the knot energies, and named after the Möbius invariant property which was shown by Freedman-He-Wang. The energy can be decomposed into three parts, each of which is Möbius invariant, proved by Ishizeki-Nagasawa. Several discrete versions of Möbius energy, that is, corres…
The chart of the nuclides is limited by particle drip lines beyond which nuclear stability to proton or neutron emission is lost. Predicting the range of particle-bound isotopes poses an appreciable challenge for nuclear theory as it involves extreme extrapolations of nuclear masses beyond the regions where experimenta…
Graph Energy Matching improves generation quality for molecular graphs.
problem Discrete energy-based models struggle with efficient and high-quality sampling for graph generation.
method Inspired by transport-map optimization, Graph Energy Matching learns a permutation-invariant potential energy to guide sampling.
result GEM matches or surpasses discrete diffusion baselines on molecular graph benchmarks.
The limits of the nuclear landscape are determined by nuclear binding energies. Beyond the proton drip lines, where the separation energy becomes negative, there is not enough binding energy to prevent protons from escaping the nucleus. Predicting properties of unstable nuclear states in the vast territory of proton em…
Study reveals sharp characterisation of local minima in neural network loss landscapes.
problem Characterizing local minima in high-dimensional two-layer ReLU neural networks.
method Exact low-dimensional representation of local minima using summary statistics and link with one-pass SGD dynamics.
result Local minima in overparameterized neural networks form discrete families with varying stability and reachability.
Optimal discrete harmonic maps between hyperbolic surfaces are found via minimizing energy.
problem Finding optimal discrete harmonic maps between hyperbolic surfaces.
method Minimizing Dirichlet energy over all possible hyperbolic structures and realizations within a fixed homotopy class.
result At the optimal hyperbolic structure, the discrete harmonic map and edge weights are induced from a weighted Delaunay decomposition.
New geometric interpretation of discrete Willmore energy using rolling spheres connection.
problem Discrete formulation of Willmore energy for simplicial surfaces.
method Geometric interpretation of Möbius invariant discrete Willmore energy using rolling spheres connection.
result Clear geometric interpretations of discrete Willmore energy with manifest Möbius invariance.
A new approach to maximum likelihood learning of discrete graphical models and RBM in particular is introduced. Our method, Perturb and Descend (PD) is inspired by two ideas (I) perturb and MAP method for sampling (II) learning by Contrastive Divergence minimization. In contrast to perturb and MAP, PD leverages trainin…
Discretizes Helfrich-type energies on surfaces using triangular complexes.
problem Discretizing curvature energies on surfaces of specific type.
method Asymptotic lower bound combined with recovery sequence of triangulations and edge director fields.
result Valid discrete versions of integral curvature energies on surfaces.
Study identifies new stable climate states in climate model.
problem Understanding multistability and transitions in climate models.
method Combination of quasipotential theory and manifold learning.
result Discovery of a third stable climate state not previously known.
Discovering quasipotential equations from data using machine learning.
problem Understanding escape mechanisms from metastable states in nonlinear systems.
method Combining neural networks and sparse regression to symbolically reconstruct quasipotential equations.
result Model-unbiased analytical forms of quasipotential discovered directly from data.
New elastic energy for irregular curves defined through polygonal approximations.
problem Defining elastic energy for irregular curves in any space dimension.
method Relaxation process with p-rotation of inscribed polygonals, focusing on geometric curvature distribution. result Energy finite if and only if curve's arc-length parameterization has second order summability.
Training an artificial neural network involves an optimization process over the landscape defined by the cost (loss) as a function of the network parameters. We explore these landscapes using optimisation tools developed for potential energy landscapes in molecular science. The number of local minima and transition sta…
We investigate the relationship between a discrete version of thickness and its smooth counterpart. These discrete energies are defined on equilateral polygons with n vertices. It will turn out that the smooth ropelength, which is the scale invariant quotient of length divided by thickness, is the Γ-limit of the di…
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.