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.
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.
Compact models for methane/air combustion reduce complexity without sacrificing accuracy.
problem Creating accurate, computationally efficient models for methane combustion.
method Data-oriented three-step methodology: 1) Remove non-essential species, 2) Numerically optimize to key species profiles, 3) Machine learning to refine parameters.
result Produced 19 and 15 species compact models that outperform current state-of-the-art models in accuracy and range of conditions.
Stochastic fluctuations of molecule numbers are ubiquitous in biological systems. Important examples include gene expression and enzymatic processes in living cells. Such systems are typically modelled as chemical reaction networks whose dynamics are governed by the Chemical Master Equation. Despite its simple structur…
AMORE uses neural operators to efficiently predict multiple thermochemical states in stiff chemical kinetics.
problem Efficiently integrating stiff chemical kinetics systems to reduce computational cost.
method Developed AMORE, a framework of adaptive multi-output operator network with two adaptive loss functions.
result Demonstrated improved accuracy and efficiency in predicting thermochemical states from initial conditions.
Rate GENERIC extends thermodynamics principles to non-equilibrium systems.
problem Understanding non-equilibrium thermodynamics and its relation to equilibrium thermodynamics.
method Developed a geometrical framework for rate GENERIC, extending Onsager's variational principle.
result Rate GENERIC structure provides a new perspective on thermodynamics in non-equilibrium systems.
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.
Reduces nonlinear electromechanical dynamics through quasi-steady state hypothesis.
problem Nonlinear dynamics of electromechanical systems.
method Quasi-steady state hypothesis, non-dimensionalization, scaling.
result Physical justification and characteristic time scales of dynamics.
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.
Inspired by the success of deep learning techniques in the physical and chemical sciences, we apply a modification of an autoencoder type deep neural network to the task of dimension reduction of molecular dynamics data. We can show that our time-lagged autoencoder reliably finds low-dimensional embeddings for high-dim…
Generative models accelerate molecular dynamics by four orders of magnitude.
problem Femtosecond time steps limit access to slow molecular processes.
method Deep generative modeling framework that accelerates sampling.
result Quantitative characterization of equilibrium ensembles and dynamical relaxation processes.
Geometric approach to thermodynamics of chemical reaction networks.
problem Thermodynamics of chemical reaction networks with non-ideal behavior.
method Information geometry, Riemannian geometry, Cramer-Rao bound, absolute sensitivity.
result Absolute sensitivity is a projection operator onto the tangent bundle of the equilibrium manifold.
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional …
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.
Compact models for NOX formation during methane combustion are created using a new algorithm.
problem Creating accurate models for NOX formation during complex combustion processes.
method Adapted Machine Learning Optimization of Chemical Kinetics (MLOCK) algorithm with Latin Square method for virtual reaction network generation.
result Compact models with high fidelity (>75%) in reproducing industry-defined performance targets are generated.
Safe offline RL for chemical reactors using input convex neural networks.
problem Safe control of exothermic polymerization reactors using historical data.
method Gymnasium-compatible simulation, behaviour cloning, implicit Q-learning, input convex neural networks (PICNNs).
result Offline RL with convex action correction outperforms traditional control approaches.
Paper proves min-vol NMF robust to noise under expanded condition.
problem Robustness of min-vol NMF to noise.
method Proved robustness under expanded sufficiently scattered condition.
result Proves min-vol NMF identifies groundtruth factors in noise.
The paper develops methods to assess and correct model uncertainties in graphical models.
problem Model uncertainty in probabilistic graphical models.
method Information-theoretic and non-parametric stress tests.
result Ranking and correcting impactful sources of uncertainty in graphical models.
Improved deep learning framework for estimating combustion variables.
problem Accurately estimating thermo-chemical state variables in turbulent combustion.
method Introducing deep ensembles to approximate posterior distribution of quantities of interest, using Flamelets or Points strategies.
result ChemTab Deep Ensembles provide more accurate representation of source energy and key species source terms.
Machine learning recently has been used to identify the governing equations for dynamics in physical systems. The promising results from applications on systems such as fluid dynamics and chemical kinetics inspire further investigation of these methods on complex engineered systems. Dynamics of these systems play a cru…
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.
Neural models learn continuous-time Markov chain transition rates from data.
problem Learning transition rates for complex stochastic systems.
method Neural networks to model nonlinear transition rates from observed data.
result Neural models outperform traditional methods in accuracy.
A new framework uses stochastic optimal control to estimate rare events more accurately.
problem Estimating rare events like chemical reactions in biomolecules is computationally challenging.
method The approach casts committor estimation as a stochastic optimal control problem, developing direct and off-policy Value Matching losses.
result The framework yields more accurate committor estimates, reaction rates, and equilibrium constants.
The paper extends Vlasov kinetic theory to time-dependent dynamics using cosymplectic and cocontact manifolds.
problem Extending Vlasov kinetic theory to time-dependent dynamics.
method Introducing geometric kinetic theories within cosymplectic and cocontact manifolds.
result Alternative realizations of cosymplectic and cocontact kinetic theories linked via Poisson/momentum maps.
Novel framework discovers SPDEs from limited data.
problem Discovering SPDEs from limited data.
method Combines stochastic calculus, variational Bayes, and sparse learning.
result Accurately identifies SPDEs from limited data.
This research proposes the econophysics kinetic market model as an evolutionary algorithm's instance. The immediate results from this proposal is a new replacement rule for family competition genetic algorithms. It also represents a starting point to adding evolvable entities to kinetic market models.
The paper develops a Gaussian process model for predicting chemical efficacy.
problem Statistical methodologies for analyzing chemical databases are limited.
method Conditional Gaussian process models with Tanimoto distance and a scaling parameter.
result Predictive performance improves when accounting for chemical space correlation.
In this article, we briefly review the different aspects and applications of kinetic exchange models in economics and sociology. Our main aim is to show in what manner the kinetic exchange models for closed economic systems were inspired by the kinetic theory of gas molecules. The simple yet powerful framework of kinet…
New method trains deep neural networks for non-interacting kinetic-energy functionals in DFT.
problem Lack of exact relationship between electron density and non-interacting kinetic energy.
method Variational principle to regularize machine-learned density functionals.
result Excellent results on kinetic-energy functionals for various systems.
A new geometric method approximates slow invariant manifolds without explicit time-scale separation.
problem Approximating slow invariant manifolds in systems with multiple time-scales.
method Geodesic Stretching and Flow Curvature methods translated into tensorial constructions of Riemannian geometry.
result The method approximates normally attracting invariant manifolds without requiring explicit time-scale separation.
This review discusses challenges and solutions for AI in chemical engineering.
problem Challenges in applying classical machine learning to chemical engineering data.
method Identifying four data characteristics and discussing their applications and solutions.
result Current research extends data science and machine learning to handle chemical engineering data challenges.
Chemical structure elucidation is a serious bottleneck in analytical chemistry today. We address the problem of identifying an unknown chemical threat given its mass spectrum and its chemical formula, a task which might take well trained chemists several days to complete. Given a chemical formula, there could be over a…
Paper proposes a smart neck-band for detecting neck postures using integrated kinematic and kinetic data.
problem Improper neck postures lead to musculoskeletal disorders requiring therapy and rehabilitation.
method Integrated use of kinematic and kinetic data with machine learning algorithms.
result 100% accuracy in predicting neck postures using the proposed platform.
GraphAF generates chemically valid molecules efficiently and accurately.
problem Generating chemically valid molecular structures while optimizing chemical properties.
method Flow-based autoregressive model combining autoregressive and flow-based approaches.
result GraphAF generates 68% chemically valid molecules without chemical knowledge rules and 100% with rules, achieving state-of-the-art performance.
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.
We briefly review results on nonlinear kinetic equation of Boltzmann type which describe the evolution of wealth in a simple agents market. The mathematical structure of the underlying kinetic equations allows to use well-known techniques of wide use in kinetic theory of rarefied gases to obtain information on the proc…
Study explores how wealth dynamics change with preferential interactions in kinetic exchange models.
problem Investigate how preferential interactions affect wealth dynamics and distributions in kinetic exchange models.
method Conducted Monte Carlo simulations to explore two types of preferential interactions: one with random selection and another with wealth difference constraint.
result Emergence of quasi-oligarchic societies and segregation into economic classes observed in preferential interactions.
Analyzes Indian chemical industry post-Covid.
problem Global uncertainty impacts chemical industry performance.
method Fundamental analysis of key players and trends.
result Various geopolitical and macroeconomic trends shape industry performance.
LSS learns molecular trajectories from MD data.
problem Limited integration time steps in MD simulations.
method Three deep learning networks for slow collective variables, dynamics, and configuration reconstruction.
result Generates ultra-long synthetic folding trajectories.
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.
Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex chemical properties. In this work, we develop SMILES2vec, a deep RNN that automat…
Exact solution found for two-body financial dealer model using kinetic theory.
problem Finding an exact solution for the two-body financial dealer model.
method Exact master-Liouville equations derived using kinetic theory and probability currents.
result Exact order-book profile and average transaction interval derived.
Improved KLMC for sampling under various conditions.
problem Stable simulation of kinetic Langevin dynamics under different parameters.
method Revisited synchronous Wasserstein coupling analysis with stochastic exponential Euler discretization.
result Exponential integrator can simulate kinetic Langevin dynamics in the overdamped regime with proper time acceleration.
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and spatial scales involved in thermodynamic and kinetic phenomena in materials, atomis…
We study a minimalist kinetic model for economies. A system of agents with local trading rules display emergent demand behaviour. We examine the resulting wealth distribution to look for non-thermal behaviour. We compare and contrast this model with other similar models.
Study on kinetic Langevin diffusions and their couplings, showing subtle TV bounds and new non-Markovian couplings.
problem Understanding and quantifying the TV distance between solutions of kinetic Langevin diffusions with different initial values.
method Established new non-Markovian couplings for kinetic Langevin diffusions, derived from optimal coalescence trajectories, and analyzed their TV bounds.
result No Markovian coupling can capture the asymptotic decay rate of the TV distance between solutions of kinetic Langevin diffusions with different initial values.
Learning kinetic systems from data is one of the core challenges in many fields. Identifying stable models is essential for the generalization capabilities of data-driven inference. We introduce a computationally efficient framework, called CausalKinetiX, that identifies structure from discrete time, noisy observations…
Bayesian inference over admissible histories leads to irreversible kinetics.
problem Modeling irreversible processes in systems with uncertain histories.
method A Gibbs-type measure weighted by energy-dissipation action and observation constraints, interpreted as a Bayesian posterior.
result The measure concentrates on maximum-a-posteriori (MAP) histories, recovering classical deterministic evolution.