New method uses machine learning to analyze catalyst reactions.
problem Understanding complex reaction mechanisms in catalytic materials.
method Combining transient kinetics and machine learning.
result Correct estimates of micro-kinetic coefficients and mechanism.
Machine learning models simulate molecular spectra and reactions in solvents.
problem Accurate simulation of molecular spectra and reactions in solvent environments.
method Introduced FieldSchNet, a deep neural network for modeling molecular interactions with external fields.
result Demonstrated significant lowering of Claisen rearrangement reaction activation barrier using FieldSchNet.
Capturing the microscopic interactions that determine molecular reactivity poses a challenge across the physical sciences. Even a basic understanding of the underlying reaction mechanisms can substantially accelerate materials and compound design, including the development of new catalysts or drugs. Given the difficult…
The constraint reaction force of ideal nonholonomic constraints in time-dependent mechanics on a configuration bundle Q→R is obtained. Using the vertical extension of Hamiltonian formalism to the vertical tangent bundle VQ of Q→R, the Hamiltonian of a nonholonomic constrained system is constructed.
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…
Adjoint SA speeds up bioprocess parameter learning.
problem Challenges in digital twin development for biomanufacturing.
method Adjoint sensitivity analysis on multi-scale enzymatic reaction networks.
result Resilient sensitivities reveal bioprocess regulatory mechanisms.
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
Paper develops efficient Bayesian inference for enzymatic SRNs with LNA metamodel.
problem Bayesian inference for nonlinear SDE-based mechanistic models with partial observations and measurement errors.
method Interpretable Bayesian updating LNA metamodel and efficient posterior sampling.
result Proposed approach demonstrates promising performance in empirical studies.
This study explains how adversarial interaction creates non-homogeneous patterns using a pseudo-Reaction-Diffusion model.
problem Understanding how adversarial interaction leads to non-homogeneous patterns in systems.
method Developed a pseudo-Reaction-Diffusion model to explain the mechanism.
result Turing instability is involved in creating non-homogeneous patterns.
A learning rule for first-spike times in neural networks reduces energy consumption and reaction times.
problem Energy efficiency and reaction time in neuromorphic systems.
method Derivation of a learning rule for first-spike times in leaky integrate-and-fire neurons, using only input and output spike times.
result Demonstrated that the approach can implement error backpropagation in hierarchical spiking networks and is capable of harnessing neuromorphic system's speed and energy characteristics.
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 2−dimensional manifold that can be interpreted as the equilibrium space of the reaction. We first show this i…
Automated method creates compact chemical models from detailed ones, reducing complexity and improving accuracy.
problem Creating accurate low-dimensional chemical kinetic models from detailed ones is time-consuming and requires expert knowledge.
method Machine Learned Optimisation of Chemical Kinetics (MLOCK) algorithm systematically perturbs sub-models to find optimal compact models.
result Compact models (15 species) retain ~87% fidelity to detailed models, outperforming previous methods.
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.
Schrödinger bridge solved with Weyl calculus for quadratic state cost.
problem Optimal control policy to steer joint state statistics.
method Weyl calculus in quantum mechanics for reaction-diffusion PDEs.
result Explicit Markov kernel for quadratic state cost found.
We solve a Schrödinger bridge with a quadratic state cost, finding a closed-form solution.
problem Optimizing diffusion processes between given distributions.
method Regularized Schrödinger bridge with a quadratic state cost.
result Closed-form solution for the Markov kernel of the regularized Schrödinger bridge.
Modeling high-frequency speculative markets as auction search processes.
problem Understanding trading dynamics in high-frequency order-driven markets.
method Total order book model with diffusion-drift-reaction model, inspired by foraging and chemotaxis.
result Analytic and numerical analysis of trading performance in various search mechanisms.
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.
Solves probabilistic Lambert problem connecting astrodynamics with optimal mass transport.
problem Determining spacecraft velocity for given positions with probabilistic constraints.
method Generalized optimal mass transport (OMT) and Schrödinger bridge (SBP) connections.
result Existence and uniqueness of solution for probabilistic Lambert problem.
Graphs predict reaction conditions for organic chemistry.
problem Predicting specific reaction conditions in organic chemistry.
method Graph Neural Networks (GNNs) for modeling reaction graphs.
result GNNs can identify specific graph features affecting reaction conditions.
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.
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 …
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.
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.
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…
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…
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…
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…
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 (n−1)-rectifiable energy concentration set and associates limit energy measures to a stationary varifold. Hopfield networks improve reaction template prediction for few/zero-shot scenarios.
problem Predicting reaction templates for new molecules in CASP.
method Adapted Hopfield networks to associate reaction templates, molecules, and structural information.
result Significantly improved performance for templates with few or zero training examples.
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.
Paper presents a multi-label topic model for financial texts with high performance and insights into market reactions.
problem Analyzing financial text data for market reactions and understanding topic interactions.
method Trained a multi-label topic model on a financial text database, achieved high macro F1 score, and investigated topic interactions.
result Model achieves high performance (macro F1 > 85%) and reveals significant market reactions to topic co-occurrences.
Reactmine infers chemical reactions from time series data, overcoming sparse model limitations.
problem Inferring chemical reaction networks from time series data, especially when initial conditions are not varied.
method Sequential reaction inference in a search tree, ranking and re-optimizing kinetics.
result Reactmine successfully infers preponderant regulations in real datasets, matching model-based analyses.
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.
problem Global existence and smoothing effects for reaction-diffusion equations on Riemannian manifolds.
method Functional analytic methods, Sobolev and Poincaré inequalities.
result Existence of global solutions under certain conditions on the manifold.
New model predicts chemical reactions with conditional graph logic networks.
problem Predicting chemical reactions for synthesizing molecules.
method Conditional Graph Logic Network (CGLN) based on graph neural networks.
result Significant improvement of 8.1% over state-of-the-art methods.
Study shows neural operators can efficiently solve complex reaction-diffusion systems.
problem Efficiently solving nonlinear reaction-diffusion systems using neural operators.
method Laplacian-based neural operators applied to a generalized Gierer-Meinhardt system.
result Explicit approximation error bounds established for neural operators in terms of network parameters.
Study shows SEC crypto classification led to significant market reactions.
problem Impact of SEC classification of crypto assets as securities.
method Event study methodology focusing on explicitly named crypto assets.
result Significant adverse market reactions, with returns plummeting 12% over one week.
Method improves simulation accuracy by mitigating distribution shift in hybrid systems.
problem Mitigating distribution shift in machine-learning augmented hybrid simulation.
method Tangent-space regularized estimator to control distribution shift.
result Marked improvements in simulation accuracy, especially for systems with high distribution shift.
A new method uses ABC-SMC to infer hybrid models in bioprocesses with limited data.
problem Inference of hybrid models in bioprocesses with limited real data and high uncertainties.
method Approximate Bayesian Computation with Sequential Monte Carlo (ABC-SMC) and linear Gaussian dynamic Bayesian network (LG-DBN) for posterior distribution approximation.
result The method accelerates hybrid model inference and supports process monitoring and robust control.
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.
A new model predicts price concavity and reversion after metaorder execution.
problem Modeling market response to exogenous trades on limit order books.
method Developed a Non-Markovian Zero Intelligence model with a time-weighted mid-price return function.
result The model predicts concave price paths and price reversion after metaorder execution.
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…