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.
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…
Efficiently approximates first-passage time distributions in reaction processes.
problem Computing first-passage time distributions for reaction processes modelled by master equations.
method Equivalent to a sequential Bayesian inference problem, solved by coupled ordinary differential equations for low-order moments.
result Good agreement with stochastic simulations in epidemic and trimerization models.
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.
DEMOTE uses neural diffusion-reaction processes to capture temporal dynamics in sparse tensor data.
problem Sparse and temporally associated tensor data with limited structural knowledge.
method Develops a neural diffusion-reaction process to estimate dynamic embeddings for tensor modes.
result Captures both commonalities and personalities in evolving tensor entries.
End-to-end model detects emotions and predicts Facebook reactions.
problem Detecting emotions and predicting reactions on Facebook posts.
method Jointly learns emotions and reactions using neural model with logic formulas as constraints.
result Model improves both emotion classification and reaction prediction.
Deep RL finds efficient pathways for sugar to chemicals.
problem Finding efficient pathways from sugar to value-added chemicals.
method Markov decision process with deep reinforcement learning.
result Promising preliminary results in efficient biomass conversion.
Improved chemical reaction prediction using augmented NLP models.
problem Predicting chemical reactions from text representations.
method Data augmentation and Transformer architecture for SMILES representation.
result Significantly improved accuracy in predicting chemical reactions.
A new method for inferring latent states in Markov jump processes.
problem Intractable exact inference for Markov jump processes.
method Entropic matching within expectation propagation.
result Superior performance in approximating the mean of the posterior process.
This paper improves multi-label classification of user reactions in online news.
problem Classifying user reactions in online news with multi-label classification.
method Problem transformation methods combined with different classification algorithms.
result Classifier Chains method combined with Random Forest achieved the highest correct predictions.
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…
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.
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…
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.
Model predicts electron paths in chemical reactions.
problem Predicting electron movements in chemical reactions.
method Designing a model to learn electron paths from raw reaction data.
result Model achieves excellent performance on USPTO reaction dataset.
GF-Net learns Green's functions for linear reaction-diffusion equations.
problem Learning Green's functions for linear reaction-diffusion equations on arbitrary domains.
method GF-Net, a neural network, learns Green's functions in an unsupervised manner using physics-informed approach and symmetry.
result GF-Net efficiently solves linear reaction-diffusion equations under various boundary conditions and sources.
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.
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…
ChatGPT predicts stock market reactions from news headlines without financial training.
problem Predicting stock price movements using non-financial data.
method Used post-knowledge-cutoff headlines to train ChatGPT-4, which forecasts stock market reactions.
result ChatGPT-4 can predict stock market reactions with high accuracy, especially for small stocks and negative news.
Several models of stock trading [P. Bak et al, Physica A {\bf 246}, 430 (1997)] are analyzed in analogy with one-dimensional, two-species reaction-diffusion-branching processes. Using heuristic and scaling arguments, we show that the short-time market price variation is subdiffusive with a Hurst exponent H=1/4. Biase…
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.
A new method predicts organic reactions faster and more accurately.
problem Predicting reaction outcomes in complex molecules is computationally challenging.
method Identifies reaction centers, enumerates candidate products, and scores them using a Weisfeiler-Lehman Difference Network.
result Framework outperforms template-based methods with a 10% margin and runs faster.
CNNs and biomedical word embeddings detect ADRs in literature.
problem Detecting Adverse Drug Reactions (ADRs) in biomedical literature is time-consuming.
method Used token-level convolutions and biomedical word embeddings in CNN architectures.
result CNNs outperform traditional models and word embeddings improve performance.
A new model simulates non-linear adsorption using Gaussian KDEs.
problem Simulating non-linear adsorption processes in porous materials.
method Combines random walk particle tracking with Gaussian Kernel Density Estimators for nonlinear modeling.
result Effective reproduction of Langmuir and Freundlich isotherms.
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.
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.
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.
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.
USD algorithm transports distributions with or without mass conservation.
problem Transporting distributions with different masses.
method Particle descent algorithm using Sobolev-Fisher discrepancy.
result USD converges to target distribution in MMD sense.
Deep filtering improves robustness of models from noisy, sparse data.
problem Challenges in understanding microscopic interactions from noisy, sparse, and biased data.
method Statistical approach based on deep filtering of nonlinear feature networks.
result Physicochemical models are more robust, transparent, and generalize better.
Bayesian algorithm discovers synthetic routes from target molecules.
problem Identifying synthetic routes from desired products.
method Bayesian inference and combinatorial optimization.
result Algorithm rediscovered 80.3% and 50.0% of known synthetic routes.
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.
ChatGPT can summarize corporate disclosures more concisely and effectively, improving stock market reactions.
problem Information asymmetry and inefficiency in stock markets due to bloated disclosures.
method Comparing ChatGPT-generated summaries to original disclosures, analyzing their impact on stock market reactions.
result ChatGPT-generated summaries are more effective at explaining stock market reactions to disclosed information.
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…
Unsupervised ML method reveals hidden features in reactive-diffusion simulations.
problem Automating interpretation of large model outputs in reactive-diffusion simulations.
method NTFk using Non-negative Tensor Factorization (NTF) coupled with k-means clustering.
result Identifies additive features characterizing mixing behavior.
We use probabilistic methods to study classical solutions for systems of interacting semilinear parabolic partial differential equations. In a modeling framework for a financial market with interacting Ito and point processes, such PDEs are shown to provide a natural description for the solution of hedging and valuatio…
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.
Develops an algorithm to approximate non-Gaussian posterior distributions in Bayesian inference.
problem Sampling non-Gaussian posterior distributions in Bayesian inverse problems.
method Iterative construction of Gaussian Process (GP) augmented proposal distributions for MCMC sampling.
result Optimal selection of sampling points using maximum information gain from GP surface.
Model predicts chemical reactions from patent data.
problem Predicting chemical reactions from patent data.
method Neural sequence-to-sequence model trained on 50,000 reactions.
result Model performs comparably with expert systems and overcomes their limitations.
Generative model predicts synthesizable molecules from reactants.
problem Generating molecules with desirable properties doesn't guarantee synthesis feasibility.
method Proposes a realistic synthesis process model with reactant selection and reaction prediction.
result Model generates diverse, valid, and unique synthesizable molecules.
Automated method simplifies stochastic chemical reaction network analysis.
problem Analyzing complex stochastic chemical reaction networks is computationally expensive.
method Uses deep learning to create a discrete-time process from a CTMC, optimizing neural network architecture.
result Automated method improves computational efficiency and accuracy for various CRNs.
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…
New model predicts chemical reactions without human input.
problem Automating retrosynthetic planning in chemistry.
method Combined Molecular Transformer and hyper-graph exploration.
result Improved accuracy in predicting reactants, reagents, solvents, and catalysts.
Model predicts diverse chemical reactions for target compounds.
problem Making generalizable and diverse retrosynthetic reaction predictions.
method Transformer architecture with novel pre-training methods and a latent variable model.
result Improves performance on USPTO-50k dataset, generating more diverse predictions.
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.