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.
Novel deep learning method predicts reaction coordinates and future MD trajectories.
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 dimensional manifold that can be interpreted as the equilibrium space of the reaction. We first show this i…
RC flow learns molecular kinetics in low dimensions.
Efficiently simulates Langevin dynamics on manifold using diffusion maps and finite volume schemes.
We study data-driven assistants that provide congestion forecasts to users of shared facilities (roads, cafeterias, etc.), to support coordination between them, and increase efficiency of such collective systems. Key questions are: (1) when and how much can (accurate) predictions help for coordination, and (2) which as…
Computing equilibrium states in condensed-matter many-body systems, such as solvated proteins, is a long-standing challenge. Lacking methods for generating statistically independent equilibrium samples in "one shot", vast computational effort is invested for simulating these system in small steps, e.g., using Molecular…
MEGAN models chemical reactions as graph edits, improving synthesis planning.
Upper bound on CRN reaction rates derived using information geometry.
Graphs predict reaction conditions for organic chemistry.
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 …
Chemical reactions occur in energy, environmental, biological, and many other natural systems, and the inference of the reaction networks is essential to understand and design the chemical processes in engineering and life sciences. Yet, revealing the reaction pathways for complex systems and processes is still challen…
METRO predicts reactions using minimal templates, reducing computational overhead and achieving state-of-the-art results.
Chemical networks outperform spiking neural networks in classification tasks.
Bayesian inference for biochemical reaction networks using jump-diffusion approximations.
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…
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…
New PINN architectures learn high-frequency features using Fourier features.
New method uses machine learning to analyze catalyst reactions.
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…
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…
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…
In this paper, we study the herding phenomena in financial markets arising from the combined effect of (1) non-coordinated collective interactions between the market players and (2) concurrent reactions of market players to dynamic market signals. By interpreting the expected rate of return of an asset and the favorabi…
Study the singular limit of a boundary reaction equation, showing energy concentration and varifold support.
Hopfield networks improve reaction template prediction for few/zero-shot scenarios.
The study distills news sources to analyze stock reactions, finding sentiment has asymmetric and sector-specific effects.
We present a novel kernel-based machine learning algorithm for identifying the low-dimensional geometry of the effective dynamics of high-dimensional multiscale stochastic systems. Recently, the authors developed a mathematical framework for the computation of optimal reaction coordinates of such systems that is based …
Paper presents a multi-label topic model for financial texts with high performance and insights into market reactions.
Reactmine infers chemical reactions from time series data, overcoming sparse model limitations.
Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a catalyst allowed. This is a crucial step in efficient biomass conversion. The tradit…
Global solutions and smoothing effects for reaction-diffusion equations on manifolds.
Study shows neural operators can efficiently solve complex reaction-diffusion systems.
Study shows SEC crypto classification led to significant market reactions.
Bounds on chemical reaction network relaxation rates using convex analysis.
We describe a fully data driven model that learns to perform a retrosynthetic reaction prediction task, which is treated as a sequence-to-sequence mapping problem. The end-to-end trained model has an encoder-decoder architecture that consists of two recurrent neural networks, which has previously shown great success in…
We address the problem of optimal Central Bank intervention in the exchange rate market when interventions create feedback in the rate dynamics. In particular, we extend the work done on optimal impulse control by Cadenillas and Zapatero to incorporate temporary market reactions, of random duration and level, to Bank i…
There is an intuitive analogy of an organic chemist's understanding of a compound and a language speaker's understanding of a word. Consequently, it is possible to introduce the basic concepts and analyze potential impacts of linguistic analysis to the world of organic chemistry. In this work, we cast the reaction pred…
Researchers prove inequalities for reaction-diffusion systems using a new curvature-dimension condition.
Complex behaviour in many systems arises from the stochastic interactions of spatially distributed particles or agents. Stochastic reaction-diffusion processes are widely used to model such behaviour in disciplines ranging from biology to the social sciences, yet they are notoriously difficult to simulate and calibrate…
DEMOTE uses neural diffusion-reaction processes to capture temporal dynamics in sparse tensor data.
Derives variance kernel for reaction boundary in financial models.
Derives operational-time variance kernel for reaction boundaries in financial markets.
Machine learning models simulate molecular spectra and reactions in solvents.
Adjoint SA speeds up bioprocess parameter learning.
Compact models for NOX formation during methane combustion are created using a new algorithm.
Microstructure of market dynamics is studied through analysis of tick price data. Linear trend is introduced as a tool for such analysis. Trend arbitrage inequality is developed and tested. The inequality sets limiting relationship between trend, bid-ask spread, market reaction and average update frequency of price inf…
We introduce and illustrate a new approach to the unknotting problem via the dynamics of vortex strings in a nonlinear partial differential equation of reaction-diffusion type. To untangle a given knot, a Biot-Savart construction is used to initialize the knot as a vortex string in the FitzHugh-Nagumo equation. Remarka…
GF-Net learns Green's functions for linear reaction-diffusion equations.
This study explains how adversarial interaction creates non-homogeneous patterns using a pseudo-Reaction-Diffusion model.