Improved CG force-field learning from all-atom data.
arXiv research
A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
Trend · papers per month
New method uses normalizing flows to improve force fields for coarse-grained molecular dynamics.
Machine learning generates coarse-grained force fields for molecular dynamics.
Proposes linking energy and force uncertainty in deep learning potentials.
Neural network models colloidal particle dynamics in non-equilibrium systems.
Develops Hamiltonian Score Matching and Generative Flows for machine learning.
BoostMD accelerates molecular dynamics simulations by 8x with ML force fields.
New method speeds up kernel-based machine learning for force field reconstruction.
CAMEL embeds data into a manifold using curvature-augmented forces.
AniDS improves molecular force field modeling by learning anisotropic noise.
Curve shortening flow shrinks curves to points under certain conditions.
GDML learns effective CG models from all-atom data.
New framework embeds physics in coarse-grained models without big data.
The paper finds that circles and logarithmic spirals are the only constant-speed ramps for a specific force field.
MACE uses higher-order messages to create fast, accurate force fields.
In this paper, we study the evolution of submannifold moving by mean curvature minus a external force field. We prove that the flow has a long-time smooth solution for all time under almost optimal conditions. Those conditions are that the second fundamental form on the initial submanifolds is not too large, the extern…
The paper establishes a connection between force-free fields and conformally geodesic fields.
The Giroux correspondence and the notion of a near force-free magnetic field are used to topologically characterize near force-free magnetic fields which describe a variety of physical processes, including plasma equilibrium. As a byproduct, the topological characterization of force-free magnetic fields associated with…
We provide a benchmark dataset for hand gesture recognition using force myography.
MACE architecture outperforms alternatives in various molecular and materials science tasks.
Study active nematic forces on curved surfaces, revealing new coupling mechanisms.
ML-FFs use ML to bridge chem. accuracy and efficiency.
This work discovers latent field effects governing interacting dynamical systems.
New gauge fields modify Fokker-Planck dynamics without changing the stationary state.
Study physical work done by isotropic vector forces along isotropic curves.
This work proposes a novel method for estimating the influence that unknown static objects might have over mobile agents. Since the motion of agents can be affected by the presence of fixed objects, it is possible use the information about trajectories deviations to infer the presence of obstacles and estimate the forc…
Given a real vector space V of finite dimension, together with a particular homogeneous field of bivectors that we call a "field of projective forces", we define a law of dynamics such that the position of the particle is a "ray" i.e. a half-line drawn from the origin of V. The impulsion is a bivector whose support is …
Flow of curves with curvature and forcing vector field exists.
Nearly all field theories suffer from singularities when particles are introduced. This is true in both classical and quantum physics. Classical field singularities result in the notorious self-force problem, where it is unknown how the dynamics of a particle change when the particle interacts with its own (self) field…
Paper introduces a PDE-free method for decomposing forces in any dimension.
In this article we present a natural generalization of Newton's Second Law valid in field theory, i.e., when the parameterized curves are replaced by parameterized submanifolds of higher dimension. For it we introduce what we have called the geodesic -vector field, analogous to the ordinary geodesic field and which …
We consider the dynamics of vector fields on three-manifolds which are constrained to lie within a plane field, such as occurs in nonholonomic dynamics. On compact manifolds, such vector fields force dynamics beyond that of a gradient flow, except in cases where the underlying manifold is topologically simple. Furtherm…
The Lorentz force equations provide a partial description of the geodesic motion of a charged particle on a four-manifold. Under the hypothesis that Maxwell's equations express symmetry properties of the Ricci tensor, the full electromagnetic connection is determined. From this connection, the fourth equation of the ge…
The dynamics defined by a force field which is positively homogeneous of degree can always be reduced, by simply constraining it. The dimension of the phase space is reduced by two dimensions, while it may only be reduced by one dimension if the degree of homogeneity is different from . This remark is an elega…
In the paper, some concepts of modern differential geometry are used as a basis to develop an invariant theory of mechanical systems, including systems with gyroscopic forces. An interpretation of systems with gyroscopic forces in the form of flows of a given geodesic curvature is proposed. For illustration, the proble…
New method reduces uncertainty in AI-driven Monte Carlo simulations.
A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional conformation generation methods minimize hand-designed molecular force field energy functi…
This paper presents a methodology that aims at the incremental representation of areas inside environments in terms of attractive forces. It is proposed a parametric representation of velocity fields ruling the dynamics of moving agents. It is assumed that attractive spots in the environment are responsible for modifyi…
We study the motion of a particle in the hyperbolic plane (embedded in Minkowski space), under the action of a potential that depends only on one variable. This problem is the analogous to the spherical pendulum in a unidirectional force field. However, for the discussion of the hyperbolic plane one has to distinguish …
New algorithm detects anomalies by forcing samples to displace mass in low-density regions.
Paper improves molecular property prediction using denoising autoencoders.
Vortex induced vibrations of bluff bodies occur when the vortex shedding frequency is close to the natural frequency of the structure. Of interest is the prediction of the lift and drag forces on the structure given some limited and scattered information on the velocity field. This is an inverse problem that is not str…
New algorithm efficiently trains machine learning models to atomic forces data.
A first-order formulation of gravity is developed in which the fundamental fields consist of an SL(2,C) connection and two spinor-valued 1-forms. It is shown that the first term of an expansion of the Einstein-Hilbert action leads to an action for these fields which consists of dynamic L2 inner products of their covari…
We study non-conservative like SODEs admitting explicit Lagrangian descriptions. Such systems are equivalent to the system of Lagrange equations of some Lagrangian , including a covariant force field which represents non-conservative forces. We find necessary and sufficient conditions for the existence of a differen…
The Standard Model of elementary particles is a theory unifying three of the four basic forces of the Nature: electromagnetic, weak, and strong interactions. In this paper we consider the Standard Model in the presence of a classical (non-quantized) gravitation field and apply a bundle approach for describing it.
Unified field theory from higher-order Riemannian geometry.
We relate Gaussian curvature to the gyroscopic force, thus giving a mechanical interpretation of the former and a geometrical interpretation of the latter. We do so by considering the motion of a spinning disk constrained to be tangent to a curved surface. It is shown that the spin gives rise to a force on the disk whi…