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.
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 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.
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.
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.
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.
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.
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.
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.
Machine learning predicts protein structures and simulates dynamics.
problem Understanding and predicting protein folding and dynamics.
method Machine learning techniques for structure prediction and simulation.
result Machine learning enhances protein simulation and structure prediction.
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.
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.
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.
New algorithm efficiently trains machine learning models to atomic forces data.
problem Efficiently training machine learning models to large amounts of force data.
method Developed an efficient algorithm for training machine learning models to all available force data.
result Training to all available force data is only a few times more expensive than training to energies alone.
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory computations or the limited accuracy of classical empirical force fields. Machine l…
New algorithm detects anomalies by forcing samples to displace mass in low-density regions.
problem Detecting anomalies in datasets.
method Mass Repulsing Optimal Transport (MROT) approach.
result Our algorithm improves anomaly detection over existing methods.
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.
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.
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.
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.
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 L2 and L1-optimization problems are related by a conformal change of metric. COCA accelerates N-body simulations by correcting ML errors.
problem Computational expense and limited trustworthiness of ML emulations.
method Hybrid framework combining ML and N-body simulator in an emulated frame of reference. result COCA reduces emulation errors with fewer force evaluations.
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…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such computationally expensive simulations is the definition of coarse-grained molecular models.…
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.
Rapid overlay of chemical structures (ROCS) is a standard tool for the calculation of 3D shape and chemical ("color") similarity. ROCS uses unweighted sums to combine many aspects of similarity, yielding parameter-free models for virtual screening. In this report, we decompose the ROCS color force field into "color com…
Study reveals hidden infections and infection dynamics from early data.
problem Understanding early infection dynamics and hidden infections in COVID-19.
method Data-driven machine learning analysis focusing on infection counts over time.
result Significant asymptomatic infections, 10-day lag, and strong infectious force.
Physics-informed machine learning models improve biomolecular system simulations.
problem Modeling unresolved interactions beyond classical force fields.
method Physics-informed neural networks and operator learning.
result Accurate, mechanistic, generalizable models for long-timescale kinetics.
Study investigates XAI methods in clinical gait analysis.
problem Limited understanding of machine learning models in healthcare.
method XAI methods, specifically Layer-wise Relevance Propagation (LRP), to explain ML predictions.
result Explanations from LRP show promising statistical and clinical relevance.
A new machine-learned CG model predicts protein structures efficiently.
problem Developing a universal, computationally efficient protein simulation model.
method Combining deep learning with all-atom protein simulations to create a transferable CG force field.
result The model predicts protein structures, intermediates, and fluctuations efficiently.
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.
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of a molecule…
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.
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.
This study compares different data preprocessing methods for gait analysis.
problem Improving the generalizability of machine learning models in gait analysis.
method Compared various data preprocessing steps including filtering, time derivative, normalization, and scaling.
result Different preprocessing combinations affect gait classification performance.
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.
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 …
Machine learning improves implicit solvent models for molecular dynamics.
problem Accurate modeling of solvent effects for biological molecules is challenging.
method Leveraging machine learning and multi-scale coarse graining, ISSNet models implicit solvent potentials.
result ISSNet models outperform traditional methods in reproducing protein thermodynamics.
PhyDNN uses physics knowledge to improve drag force prediction models.
problem Complex physical processes in fluid dynamics are hard to model accurately.
method Physics-guided structural priors and aggregate supervision for deep learning.
result PhyDNN achieves a significant 8.46% improvement in drag force prediction.
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.
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…
Machine learning reconstructs aerodynamic forces from noisy data.
problem Accurately modeling aerodynamic forces with limited or noisy data.
method Physics-informed Gaussian processes trained on noisy structural responses.
result Strong agreement between true and predicted aerodynamic loads.
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.
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 k-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…