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…
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48 results for “force field development”
Develops Hamiltonian Score Matching and Generative Flows for machine learning.
problem Estimating score functions and designing generative models.
method Introduces Hamiltonian velocity predictors (HVPs) for score matching and generative flows.
result Hamiltonian Generative Flows (HGFs) rival leading generative modeling techniques.
Machine learning generates coarse-grained force fields for molecular dynamics.
problem Creating thermodynamically consistent coarse-grained models for larger systems.
method Hybrid architecture using graph neural networks to learn molecular features.
result Framework reproduces thermodynamics for small biomolecular systems.
Improved CG force-field learning from all-atom data.
problem Training accurate coarse-grained models from all-atom simulations is challenging.
method Optimized force mapping to improve statistical efficiency of force-field learning.
result Substantially improved CG force-fields can be learned from the same simulation data.
Operator Forces For Coarse-Grained Molecular Dynamicsphysics.chem-ph
New method uses normalizing flows to improve force fields for coarse-grained molecular dynamics.
problem Lack of reference atomistic forces makes force matching infeasible for MLCG force fields.
method Introduces noise-based kernels adapted to low-data regimes using normalizing flows.
result Flow-based kernels reduce local distortions while preserving global accuracy.
Direct Mapping Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implications on Force Field Developmentphysics.chem-ph
New method clusters ab initio dynamics to predict excited state properties.
problem Complex excited state dynamics in polyatomic systems.
method Time series guided clustering algorithm to generate meta-stable patterns.
result Accurate prediction of ground and excited state properties.
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…
Curve shortening flow shrinks curves to points under certain conditions.
problem Understanding how curves shrink under curve shortening flow with ambient forces.
method Rescaling and curvature bounds analysis following Gage and Hamilton.
result Curves shrink to round points under certain curvature conditions.
The paper finds that circles and logarithmic spirals are the only constant-speed ramps for a specific force field.
problem Determining planar curves for constant-speed motion under specific force conditions.
method Analyzing the motion of a particle under friction and a central force field.
result Every solution to the constant-speed motion problem approaches either a circle or a logarithmic spiral.
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.
problem Understanding the relationship between force-free fields and conformally geodesic fields.
method Developed an equivalence between force-free fields and conformally geodesic fields, generalized to arbitrary dimensions.
result Established that stationary points of hierarchies of and -optimization problems are related by a conformal change of metric.
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…
Simulation-based inference tackles complex inverse problems in science.
problem Challenging inverse problems in complex simulations.
method Review and identification of forces driving the field.
result Expanding the audience to appreciate the impact on science.
Neural network models colloidal particle dynamics in non-equilibrium systems.
problem Analyzing non-equilibrium dynamics of many-body colloidal systems.
method Combining power functional theory and machine learning, training a neural network to predict internal force fields.
result The neural network accurately predicts dynamics in non-equilibrium systems, in good agreement with simulations.
Proposes linking energy and force uncertainty in deep learning potentials.
problem Uncertainty in predicted energies and forces in machine learning models.
method Introduces a spatially correlated noise process to link energy and force uncertainty.
result Demonstrates the approach on molecular datasets, linking energy and force uncertainties.
New geometric framework for non-conservative field theories with time-dependent terms.
problem Describing non-conservative field theories with explicit space-time dependence.
method Combining k-cosymplectic and k-contact formulations to develop Hamiltonian and Lagrangian formalisms.
result Illustrated with the nonlinear damped wave equation, demonstrating the new formalism's applicability.
BoostMD: Accelerating molecular sampling by leveraging ML force field features from previous time-stepsphysics.chem-ph
BoostMD accelerates molecular dynamics simulations by 8x with ML force fields.
problem Long inference times of ML force fields limit practical use in molecular dynamics.
method BoostMD uses previous time-step features to predict energies and forces, reducing complexity and computational cost.
result BoostMD achieves an 8-fold speedup and accurately samples the Boltzmann distribution.
Active nematodynamics on deformable surfacescond-mat.soft
Study active nematic forces on curved surfaces, revealing new coupling mechanisms.
problem Understanding active nematic forces on curved surfaces.
method Developed a thermodynamically consistent surface model with nematic activity, analyzed topological defects.
result Active defects contribute both tangential and normal forces on curved surfaces.
Unified field theory from higher-order Riemannian geometry.
problem Field-theoretical unification of fundamental forces.
method Exploiting higher-order Riemannian geometry and Einstein-Hilbert action, deriving gauge theories and predicting physical constants.
result Theoretical predictions for Weinberg angle and Coulomb's constant match experimental values.
Study physical work done by isotropic vector forces along isotropic curves.
problem Investigate physical work done by isotropic vector forces.
method Analyze forces represented by isotropic vectors acting along isotropic curves on a manifold with specific metric structures.
result Calculate the work done by isotropic vector forces along isotropic curves.
Reconstructing Kernel-based Machine Learning Force Fields with Super-linear Convergencephysics.chem-ph
New method speeds up kernel-based machine learning for force field reconstruction.
problem Scalability issues in kernel-based machine learning for force field reconstruction.
method Nyström-type methods to construct preconditioners based on low-rank approximations of the kernel matrix.
result Effective preconditioners lead to super-linear convergence in kernel-based machine learning.
AniDS improves molecular force field modeling by learning anisotropic noise.
problem Molecular force field modeling suffers from oversimplified assumptions about atomic motions.
method AniDS introduces anisotropic noise generation for better modeling of directional and structural variability.
result AniDS outperforms existing methods on benchmarks, achieving significant improvements in force prediction accuracy.
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fieldsstat.ML
MACE uses higher-order messages to create fast, accurate force fields.
problem Creating fast and accurate force fields in computational chemistry and materials science.
method Introducing MACE, an equivariant MPNN model that uses four-body messages.
result MACE reduces the required number of message passing iterations to just two, achieving state-of-the-art accuracy.
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 …
Method estimates forces from agent trajectories to infer static obstacles.
problem Estimating forces from agent trajectories to infer static obstacles.
method Artificial neural networks to estimate non-parametric velocity fields.
result Incrementally learns velocity fields due to static objects.
Flow of curves with curvature and forcing vector field exists.
problem Existence of a curve flow with curvature and forcing.
method Proved existence through Brakke motion law.
result Non-trivial flow of curves exists through singularities.
The hidden geometry of electromagnetismphysics.class-ph
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…
Embedded-physics machine learning for coarse-graining and collective variable discovery without datacs.LG
New framework embeds physics in coarse-grained models without big data.
problem Lack of big data and computational demand in data-driven coarse-graining.
method Proposes a novel objective based on reverse Kullback-Leibler divergence that incorporates physics in the form of force fields.
result Generative coarse-grained model predicts atomistic configurations and reveals physicochemical CVs.
CAMEL embeds data into a manifold using curvature-augmented forces.
problem Data visualization and dimensionality reduction.
method Formulates DR as a physics model with curvature-augmented forces.
result CAMEL outperforms existing methods on benchmark datasets.
Paper introduces a PDE-free method for decomposing forces in any dimension.
problem Analyzing non-conservative forces in arbitrary dimensions.
method Geometric decomposition using homotopy operator and Frobenius theorem.
result Decomposes forces into gradient and antiexact components, characterizing curl forces.
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…
Generalizes Newton's Second Law for field theory.
problem Applying Newton's Second Law to higher-dimensional parameterized submanifolds.
method Introducing geodesic k-vector field and deriving Hamilton's equations.
result Different forces can lead to the same Hamilton's equations.
Ensemble Learning of Coarse-Grained Molecular Dynamics Force Fields with a Kernel Approachphysics.comp-ph
GDML learns effective CG models from all-atom data.
problem Learning effective coarse-grained force fields efficiently.
method Ensemble learning with stratified sampling and GDML.
result GDML yields smaller free energy error than neural networks.
The extended Lorentz forcemath-ph
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…
Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Sciencephysics.chem-ph
MACE architecture outperforms alternatives in various molecular and materials science tasks.
problem Improving machine learning force fields for diverse molecular and materials science applications.
method Evaluation of MACE architecture on various datasets and tasks, demonstrating data efficiency and excellent performance.
result MACE architecture generally outperforms alternatives across a wide range of systems, including amorphous carbon, universal materials modelling, and organic chemistry.
Small bodies follow geodesics in general relativity.
problem Understanding the motion of small bodies in space-time.
method Analyzes the motion of small bodies as timelike geodesics or Lorentz-force curves in general relativity.
result Clarifies the relationship between modeling bodies as distributions or smooth fields.
Latent force models (LFM) are principled approaches to incorporating solutions to differential equations within non-parametric inference methods. Unfortunately, the development and application of LFMs can be inhibited by their computational cost, especially when closed-form solutions for the LFM are unavailable, as is …
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…
The paper classifies and characterizes special surfaces in a 3D space.
problem Understanding surfaces in a vertical force field.
method Analyzing -minimal surfaces with specific properties.
result A full classification of complete flat embedded -minimal surfaces.
Analyzes the concept of fields in classical and quantum physics.
problem Challenges in defining fields in classical and quantum physics.
method Uses groupoid description of quantum mechanics and categorical language.
result Fields as functors among groupoids of test particles and intrinsic system nature.
We provide a benchmark dataset for hand gesture recognition using force myography.
problem Lack of publicly available benchmark data for force myography hand gesture recognition.
method Collected data from 20 persons covering 18 unique gestures using a commercially available sensor setup.
result Improved gesture recognition accuracy through transfer learning.
This work discovers latent field effects governing interacting dynamical systems.
problem Discovering field effects governing interacting dynamical systems.
method Proposes neural fields to learn latent force fields from observed dynamics, disentangling local object interactions and global field effects.
result Accurately discovers latent field effects in various dynamical systems.
Develops a new exponential map for time-varying vector fields.
problem Lack of global flows for general time-varying vector fields.
method Categorical development of spaces of vector fields and flows, allowing for systematic localisation.
result Derives the homeomorphism of the exponential map for vector fields with measurable time-dependence.
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 …
Generative model predicts molecular conformations more likely to be observed experimentally.
problem Conventional force field methods generate similar conformations, not likely to be observed experimentally.
method Deep generative graph neural network that learns to generate energetically favorable conformations.
result Generated conformations are closer to reference conformations than conventional methods.
Mechanically interprets Gaussian curvature using spinning disks and curved surfaces.
problem Understanding Gaussian curvature through mechanical means.
method Considering the motion of a spinning disk constrained to a curved surface, relating gyroscopic force to magnetic force and Gaussian curvature.
result The gyroscopic force on a spinning disk is equal to the magnetic force on a point charge moving in a magnetic field normal to the surface, with magnitude equal to the Gaussian curvature.
Nonreversible Gauge Fields in Fokker--Planck Dynamics: Supersymmetric Hamiltonians and Learned Finite Forcescond-mat.dis-nn
New gauge fields modify Fokker-Planck dynamics without changing the stationary state.
problem Understanding and modifying nonreversible dynamics in Fokker-Planck models.
method Formulate nonreversible perturbations as gauge fields, mapping to supersymmetric Hamiltonians, and learning finite forces.
result Learned finite forces can recover the optimal Lyapunov-equation solution in nonconvex landscapes.
Machine Learning Force Fieldsphysics.chem-ph
ML-FFs use ML to bridge chem. accuracy and efficiency.
problem Narrowing the gap between ab initio and classical FFs.
method Learn potential energy from structure data without fixed bonds.
result ML-FFs can achieve accuracy of ab initio methods with classical efficiency.