New method trains deep neural networks for non-interacting kinetic-energy functionals in DFT.
arXiv research
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Smooth isotopy on cube saves energy with extra dimensions.
Bayesian inference over admissible histories leads to irreversible kinetics.
Researchers created an accurate kinetic energy functional for materials modeling.
In this paper we propose and study a family of sparsity-inducing penalty functions. Since the penalty functions are related to the kinetic energy in special relativity, we call them \emph{kinetic energy plus} (KEP) functions. We construct the KEP function by using the concave conjugate of a -distance function and …
Study nonrigid dynamics of unitary groups on Lie groups via kinetic energy metrics.
This paper optimizes paths for generative models using kinetic energy.
Study on kinetic Langevin diffusions and their couplings, showing subtle TV bounds and new non-Markovian couplings.
Paper extends port-Hamiltonian model to include internal energy for compressible and incompressible flow.
A new method, based on the original theory of conservation of sum of kinetic and potential energy defined for prices is proposed and applied on Dow Jones Industrials Average (DJIA). The general trends averaged over months or years gave a roughly conserved total energy, with three different potential energies, i.e. posi…
The paper proves a nonholonomic version of Maupertuis-Jacobi principle and shows that nonholonomic trajectories minimize length.
Noether's framework reveals symmetry-breaking in neural networks.
DiMS sampler explores neural network loss minima via dissipative dynamics.
Extending a previous paper, we present a generalization in dimension 3 of the traditional Szebehely-type inverse problem. In that traditional setting, the data are curves determined as the intersection of two families of surfaces, and the problem is to find a potential V such that the Lagrangian L = T - V, where T is t…
We propose a family of optimization methods that achieve linear convergence using first-order gradient information and constant step sizes on a class of convex functions much larger than the smooth and strongly convex ones. This larger class includes functions whose second derivatives may be singular or unbounded at th…
The paper calculates how random changes affect paths on a complex geometric space.
Kernel ridge regression is used to approximate the kinetic energy of non-interacting fermions in a one-dimensional box as a functional of their density. The properties of different kernels and methods of cross-validation are explored, and highly accurate energies are achieved. Accurate {\em constrained optimal densitie…
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic, and can be systematically improved with training. Highly accurate self-consistent densities and molecular forces are found, indicating the…
New methods improve efficiency of sampling algorithms for complex systems.
ASBS improves sampling from Boltzmann distributions without importance weighting.
We study the heat flow in the loop space of a closed Riemannian manifold as an adiabatic limit of the Floer equations in the cotangent bundle. Our main application is a proof that the Floer homology of the cotangent bundle, for the Hamiltonian function kinetic plus potential energy, is naturally isomorphic to the h…
An original method, assuming potential and kinetic energy for prices and conservation of their sum is developed for forecasting exchanges. Connections with power law are shown. Semiempirical applications on S&P500, DJIA, and NASDAQ predict a coming recession in them. An emerging market, Istanbul Stock Exchange index IS…
Increasingly, a huge amount of statistics have been gathered which clearly indicates that income and wealth distributions in various countries or societies follow a robust pattern, close to the Gibbs distribution of energy in an ideal gas in equilibrium. However, it also deviates in the low income and more significantl…
Zero-energy orbits in the Kepler-Heisenberg problem are self-similar and stratify into three families.
Physics analogies explain machine learning overfitting control.
In Hindsight Experience Replay (HER), a reinforcement learning agent is trained by treating whatever it has achieved as virtual goals. However, in previous work, the experience was replayed at random, without considering which episode might be the most valuable for learning. In this paper, we develop an energy-based fr…
Optimal transport with path constraints for distributions of different masses.
MFM improves generative model interpolations by learning approximate geodesics on data manifolds.
RC flow learns molecular kinetics in low dimensions.
Unified framework for continuous-state discrete flow matching models.
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…
The paper extends Vlasov kinetic theory to time-dependent dynamics using cosymplectic and cocontact manifolds.
This paper introduces intermittent learning - the goal of which is to enable energy harvested computing platforms capable of executing certain classes of machine learning tasks effectively and efficiently. We identify unique challenges to intermittent learning relating to the data and application semantics of machine l…
One can formulate the classical Kepler problem on the Heisenberg group, the simplest sub-Riemannian manifold. We take the sub-Riemannian Hamiltonian as our kinetic energy, and our potential is the fundamental solution to the Heisenberg sub-Laplacian. The resulting dynamical system is known to contain a fundamental inte…
Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with fewer than 100 training densities. A predictor identifies if a test density is …
We deal with Lagrangian systems that are invariant under the action of a symmetry group. The mechanical connection is a principal connection that is associated to Lagrangians which have a kinetic energy function that is defined by a Riemannian metric. In this paper we extend this notion to arbitrary Lagrangians. We the…
State-free reversible VAMPnets (SRVs) are a neural network-based framework capable of learning the leading eigenfunctions of the transfer operator of a dynamical system from trajectory data. In molecular dynamics simulations, these data-driven collective variables (CVs) capture the slowest modes of the dynamics and are…
A physics-based method improves data interpolators and regression tasks.
We extend Routh's reduction procedure to an arbitrary Lagrangian system (that is, one whose Lagrangian is not necessarily the difference of kinetic and potential energies) with a symmetry group which is not necessarily Abelian. To do so we analyse the restriction of the Euler-Lagrange field to a level set of momentum i…
This research proposes the econophysics kinetic market model as an evolutionary algorithm's instance. The immediate results from this proposal is a new replacement rule for family competition genetic algorithms. It also represents a starting point to adding evolvable entities to kinetic market models.
Paper develops a new fluid flow model with energy exchange through boundaries.
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional …
This study examines biases in flow matching samplers using finite-sample estimation.
In this article, we briefly review the different aspects and applications of kinetic exchange models in economics and sociology. Our main aim is to show in what manner the kinetic exchange models for closed economic systems were inspired by the kinetic theory of gas molecules. The simple yet powerful framework of kinet…
An important class of economic models involve agents whose wealth changes due to transactions with other agents. Several authors have pointed out an analogy with kinetic theory, which describes molecules whose momentum and energy changes due to interactions with other molecules. We pursue this analogy and derive a Bolt…
We give examples of compact symplectic manifolds with disconnected contact type boundary in dimension for any . The example is given by a subset of the tangent bundle of a compact quotient of the complex hyperbolic space endowed with the canonical symplectic form plus a generalized magnetic field and its …
We discuss the equivalence between kinetic wealth-exchange models, in which agents exchange wealth during trades, and mechanical models of particles, exchanging energy during collisions. The universality of the underlying dynamics is shown both through a variational approach based on the minimization of the Boltzmann e…
Paper proposes a smart neck-band for detecting neck postures using integrated kinematic and kinetic data.