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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.

168,695 papers · 148 categories

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4897145193 · May 202619922001200920172026
48 results for reaction coordinate flow

RC flow learns molecular kinetics in low dimensions.

problem Discovering interpretable low-dimensional models of molecular kinetics.
method Normalizing flow for coordinate transformation and Brownian dynamics for kinetics approximation.
result Tractable and trainable model of reduced kinetics in continuous time and space.

Novel deep learning method predicts reaction coordinates and future MD trajectories.

problem Identifying optimal reaction coordinates for chemical reactions.
method Regularized Sparse Autoencoder (RSE) for discovering reaction coordinates and predicting MD trajectory evolution.
result RSE helps in choosing a small but important set of reaction coordinates.

We use the formalism of Geometrothermodynamics to describe chemical reactions in the context of equilibrium thermodynamics. Any chemical reaction in a closed system is shown to be described by a geodesic in a 22-dimensional manifold that can be interpreted as the equilibrium space of the reaction. We first show this i…

2013-01-02abs ↗pdf ↗

Efficiently simulates Langevin dynamics on manifold using diffusion maps and finite volume schemes.

problem Simulating Langevin dynamics on high-dimensional manifolds with limited data.
method Diffusion maps, Fokker-Planck equation, finite volume scheme, explicit time discretization.
result Data-driven finite volume scheme approximates Langevin dynamics on manifold with good properties.

Bounds on chemical reaction network relaxation rates using convex analysis.

problem Understanding relaxation dynamics in chemical reaction networks.
method Convex analysis, generalized gradient flows, singular values of stoichiometric matrix.
result Bounds on Kullback-Leibler divergence to equilibrium for CRNs.

The study distills news sources to analyze stock reactions, finding sentiment has asymmetric and sector-specific effects.

problem Analyzing the influence of financial text sources on stock reactions.
method Mixed text sources from professional platforms, blogs, and message boards were distilled using different lexica to analyze sentiment variables.
result Sentiment has an asymmetric and sector-specific effect on stock reactions.

This work improves chemistry modeling by jointly learning reaction progress variables and look-up models.

problem Jointly modeling turbulent combustion requires solving both chemistry and flow systems simultaneously, which is computationally expensive.
method Developed a deep neural network architecture that jointly learns reaction progress variables and look-up models, improving accuracy.
result Joint learning yields more accurate results in chemistry modeling.

Derives variance kernel for reaction boundary in financial models.

problem Separating components in financial volatility models.
method Operational-time variance kernel, damped Abel response kernel, closed asymptotic form.
result Operational variance has a closed asymptotic form involving various parameters.

Derives operational-time variance kernel for reaction boundaries in financial markets.

problem Separating components in volatility models to better understand market dynamics.
method Derives a variance kernel for a latent-order-book reaction boundary, separating structural boundary cumulant, clock projection, and pricing-measure choice.
result Operational variance has a closed asymptotic form for long-memory forcing, with effective signed-forcing intensity and resilience.

Unified analytic account of correlation emergence and Epps effect in coupled limit order books

problem Correlation emergence and Epps effect in coupled limit order books
method Discrete random-walk description of order flow with creation, cancellation, and diffusion, coupled reaction-diffusion equations with moving reaction boundary
result Realized correlations as a function of aggregation time

In this article we define new flows on the Hitchin components for PGL(V). Special examples of these flows are associated to simple closed curves on the surface and give generalized twist flows. Other examples, so called eruption flows, are associated to pair of pants in S and capture new phenomena which are not present…

2017-09-11abs ↗pdf ↗

CRNN discovers chemical reaction pathways from data.

problem Challenging to infer reaction pathways for complex systems.
method Neural network approach that satisfies fundamental physics laws.
result CRNN autonomously discovers reaction pathways from species concentration data.

MEGAN models chemical reactions as graph edits, improving synthesis planning.

problem Generating and predicting chemical reactions under constraints.
method End-to-end encoder-decoder neural model inspired by arrow pushing formalism.
result State-of-the-art accuracy in standard benchmarks for retrosynthesis prediction.

Upper bound on CRN reaction rates derived using information geometry.

problem Challenging task of deriving an upper bound on reaction rates of nonlinear, discrete CRNs.
method Information geometric approach using natural gradient.
result Validated through numerical simulations, demonstrating faster convergence in specific CRNs.

Framework uses optimal transport for neural architecture search.

problem Optimizing neural architectures in deep learning.
method Semi-discrete optimization using optimal transport.
result Gradient flow and minimizing movement scheme converge to reaction-diffusion equations.

Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path prediction model (ELECTRO) to learn these sequences directly from raw reaction …

2018-05-23abs ↗pdf ↗

Paper studies Laplace operator estimates in harmonic map heat flows.

problem Estimating Laplace operator in harmonic map heat flows outside singularities.
method Investigates estimates using spherical coordinates for T2\mathbb{T}^2 and T3\mathbb{T}^3 boundary conditions.
result Provides higher-order estimates for the Ericksen--Leslie system.

METRO predicts reactions using minimal templates, reducing computational overhead and achieving state-of-the-art results.

problem Predicting possible reaction substrates for complex molecules from simpler precursors.
method METRO (Molecule-Edit Templates for RetrOsynthesis) uses minimal templates to predict reactions efficiently and accurately.
result METRO achieves state-of-the-art results on standard benchmarks, reducing computational overhead.

Chemical networks outperform spiking neural networks in classification tasks.

problem Learning tasks with spiking neural networks require hidden layers, which are computationally expensive.
method Used deterministic mass-action kinetics to prove chemical reaction networks without hidden layers can solve tasks previously solved by spiking neural networks.
result A chemical reaction network without hidden layers outperforms a spiking neural network with hidden layers in a handwritten digit classification task.

New Hermite approximations accelerate convergence with adaptive coordinate transformations.

problem Accelerating convergence of spectral approximations for Hermite expansions.
method Using normalizing flows for adaptive coordinate transformations and deriving error estimates.
result Error estimates for Hermite expansions under adaptive coordinate transformations.

We introduce an atlas adapted to the Toda flow on the manifold of full flags of any non-compact real semisimple Lie algebra, and on its Hessenberg-type submanifolds. In our local coordinates the Toda flow becomes linear. We use these new coordinates to show that the Toda flow on the manifold of full flags is Morse-Smal…

2019-09-05abs ↗pdf ↗

Bayesian inference for biochemical reaction networks using jump-diffusion approximations.

problem Estimating hidden quantities in poorly characterized biochemical processes.
method Developed a Bayesian inference algorithm based on Markov chain Monte Carlo and sequential Monte Carlo methods.
result Numerical evaluation of the algorithm for a partially observed multi-scale birth-death process.

The Almost Hermitian Curvature flow was introduced by Streets and Tian in order to study almost hermitian structures, with a particular interest in symplectic structures. This flow is given by a diffusion-reaction equation. Hence it is natural to ask the following: which almost hermitian structures are dynamically stab…

2013-08-28abs ↗pdf ↗

Study inverse curve shortening flow on hyperbolic plane, classifying solitons.

problem Understanding the behavior of curves in hyperbolic geometry under a specific flow.
method Classifying solitons with respect to vector fields and studying their properties.
result Parabolic solitons are graphs on the y-axis, conformal solitons on the x-axis.

We generalize the reaction-diffusion model A + B -> 0 in order to study the impact of an excess of A (or B) at the reaction front. We provide an exact solution of the model, which shows that linear response breaks down: the average displacement of the reaction front grows as the square-root of the imbalance. We argue t…

2014-03-14abs ↗pdf ↗

In the vector space of algebraic curvature operators we study the reaction ODE $$\frac{dR}{dt} = R^2+R^{#}= Q(R)$$ which is associated to the evolution equation of the Riemann curvature oper- ator along the Ricci flow. More precisely, we analyze the stability of a special class of zeros of this ODE up to suitable norma…

2013-10-17abs ↗pdf ↗

This paper aims to systematically and comprehensively initiate a foundation for using concepts from computational differential geometry as instruments for power flow computing and research. At this point we focus our discussion on the static case, with power flow equations given by quadratic functions defined on voltag…

2019-03-26abs ↗pdf ↗

The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possible transformations is intractable. The current solution utilizes reaction templates to limit the space, but it suffers from coverage and eff…

2017-09-13abs ↗pdf ↗

New PINN architectures learn high-frequency features using Fourier features.

problem PINNs struggle with high-frequency or multi-scale features.
method Employ spatio-temporal and multi-scale random Fourier features.
result Effective PINN models for multi-scale PDEs.

We consider inverse curvature flows in warped product manifolds, which are constrained subject to local terms of lower order, namely the radial coordinate and the generalized support function. Under various assumptions we prove longtime existence and smooth convergence to a coordinate slice. We apply this result to ded…

2017-08-21abs ↗pdf ↗

The growing ubiquity of Social Media data offers an attractive perspective for improving the quality of machine learning-based models in several fields, ranging from Computer Vision to Natural Language Processing. In this paper we focus on Facebook posts paired with reactions of multiple users, and we investigate their…

2019-09-24abs ↗pdf ↗

Reaction prediction remains one of the major challenges for organic chemistry, and is a pre-requisite for efficient synthetic planning. It is desirable to develop algorithms that, like humans, "learn" from being exposed to examples of the application of the rules of organic chemistry. We explore the use of neural netwo…

2016-08-22abs ↗pdf ↗

Considered an important macroeconomic indicator, the Purchasing Managers' Index (PMI) on Manufacturing generally assumes that PMI announcements will produce an impact on stock markets. International experience suggests that stock markets react to negative PMI news. In this research, we empirically investigate the stock…

2018-06-12abs ↗pdf ↗

In this paper, we consider the heat flow for Yang-Mills connections on R5×SO(5)\mathbb{R}^5 \times SO(5). In the SO(5)SO(5)-equivariant setting, the Yang-Mills heat equation reduces to a single semilinear reaction-diffusion equation for which an explicit self-similar blowup solution was found by Weinkove \cite{Wei04}. We prove …

2016-04-26abs ↗pdf ↗

Study geodesic flow on symmetric surfaces to determine parabolic type.

problem Determine conditions for a Riemann surface to be of parabolic type.
method Analyze Fenchel-Nielsen coordinates and covering group properties.
result Conditions for a surface to be parabolic are equivalent to specific properties of its Fenchel-Nielsen coordinates.

Study the singular limit of a boundary reaction equation, showing energy concentration and varifold support.

problem Analyzing the singular limit of a boundary reaction equation.
method Investigates the critical points of the boundary reaction equation \((-Δ)^{\frac{1}{2}}u = \frac{1}{\varepsilon}(u-u^3)\) in \(U \subset \mathbb{R}^n\).
result Shows existence of an (n1)(n-1)-rectifiable energy concentration set and associates limit energy measures to a stationary varifold.