Machine learning speeds up chemical equilibrium calculations in reactive transport simulations.
problem High computational cost of chemical equilibrium calculations in reactive transport models.
method Machine learning method to quickly estimate new equilibrium states based on previous calculations.
result Achieved almost two orders of magnitude speedup in equilibrium calculations.
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…
In statistical physics, the conservation of particle number results in the equalization of the chemical potential throughout a system at equilibrium. In contrast, the homogeneity of utility in socio-economic models is usually thought to rely on the competition between individuals, leading to Nash equilibrium. We show t…
A new method uses active learning to improve chemical simulation efficiency.
problem Efficiently estimating equilibrium-based chemical simulations.
method Sequential data-driven approach using Gaussian process uncertainty.
result Significantly reduced number of function evaluations.
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.
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.
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.
AI learns to design chemical processes efficiently.
problem Designing efficient chemical processes.
method Hierarchical reinforcement learning and graph neural networks.
result Quick learning in various decision spaces.
Local PCA detects intrinsic parameterization of complex thermo-chemical state-spaces.
problem Detecting intrinsic parameterization of complex thermo-chemical state-spaces.
method Local PCA applied to local clusters of data.
result Local PCA finds meaningful parameterization linked to local stoichiometry, reaction progress, and soot formation processes.
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.
Proposes CCMs to better model dynamical systems at equilibrium.
problem SCMs are not flexible enough for complex systems.
method Introduces CCMs as a generalization of SCMs.
result CCMs capture causal semantics of dynamical systems.
New model accurately predicts chemical bond breaking.
problem Challenges in describing bond breaking in quantum chemistry.
method Pretrained deep neural network wavefunction model Orbformer.
result Consistently converges to chemical accuracy (1 kcal/mol).
SchNet models quantum interactions using continuous filters, outperforming traditional methods.
problem Capturing continuous atomic positions in molecules without losing physical information.
method Continuous-filter convolutional neural network architecture in SchNet.
result SchNet models both total energy and interatomic forces with rotationally invariant predictions and a smooth potential energy surface.
Generative model for 3D molecules respects symmetry for targeted properties.
problem Infeasibility of exhaustive exploration in chemical space.
method Symmetry-adapted 3D point set generation neural network.
result Model generates molecules with desired properties like small HOMO-LUMO gap.
Deep learning predicts phase segregation in binary mixtures.
problem Predicting phase segregation in binary mixtures.
method Conditional generative convolutional neural networks.
result Deep learning model accurately predicts phase segregation up to 98%.
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.
Neural networks predict substructures from mass spectra to identify chemical threats.
problem Identifying unknown chemical threats from mass spectra and formulas.
method Data-driven approach using neural networks to rank and match substructures.
result Substructure classifiers achieve over 90% micro F1-score and correctly identify structures in 88-71% of cases.
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.
SMILES2Vec learns chemical properties from SMILES strings without feature engineering.
problem Predicting chemical properties from SMILES strings without manual feature engineering.
method Deep RNN (SMILES2Vec) learns features from SMILES strings, optimized using Bayesian optimization.
result Optimized SMILES2Vec outperforms MLP neural networks and achieves 88% accuracy in predicting solubility.
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.
AI models struggle to generate diverse natural chemical structures.
problem Generating diverse chemical structures for drug discovery.
method Quantified internal chemical diversity; challenge with two models.
result AI models fail to reproduce natural chemical diversity.
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.
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.
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.
New neural networks explain quantum chemistry predictions atomically.
problem Need for interpretable quantum chemical models.
method Atomistic neural networks and aggregation of atom-wise contributions.
result Atom-wise explanations reveal chemical insights.
Neural network speeds up atmospheric chemistry modeling 4250x.
problem Computational expense of simulating atmospheric chemistry.
method Created a neural network to emulate a complex chemical mechanism.
result Achieved a 250x computational speedup.
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.
AI system synthesizes chemical plant operation procedures for efficiency and stability.
problem Developing efficient and stable operation procedures for complex chemical plants.
method Integrates automated reasoning, deep reinforcement learning, and dynamic simulation with external knowledge.
result Synthesized procedure achieves faster recovery from malfunctions compared to standard PID control.
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.
MoFlow generates chemically valid molecular graphs from latent representations.
problem Generating chemically valid molecular graphs from latent representations is challenging.
method MoFlow uses a flow-based approach with Glow for bond generation and a novel graph conditional flow for atom generation, ensuring chemical validity and efficiency.
result MoFlow achieves state-of-the-art performance in molecular graph generation and optimization.
Researchers derive the chemical potential equation for ideal agent systems.
problem Missing equation of state for chemical potential in ideal agent systems.
method Derived from econophysical model assumptions of ideal agent systems.
result Equation of state for chemical potential derived for ideal agent systems.
Heteroencoders improve chemical latent space diversity and molecular generation.
problem Improving chemical latent space properties and diversity in autoencoders.
method Employing SMILES enumeration for encoder or decoder, training RNNs with LSTM, and using QSAR models.
result Heteroencoders yield more diverse latent spaces and better molecular generation.
MatGAN uses GAN to efficiently generate new inorganic materials.
problem Efficiently searching the vast chemical design space for new materials.
method Generative adversarial network (GAN) trained on ICSD materials database.
result 92.53% novelty and 84.5% chemically valid samples generated.
DeepSIBA predicts biological effects of chemical structures using graph neural networks.
problem Predicting biological effects of chemical structures for drug discovery.
method Siamese Graph Convolutional Neural Networks for structure-biological effect mapping.
result Highly accurate predictions of biological effects for structurally dissimilar compounds.
ChemNet uses rule-based labels for weakly supervised learning to predict chemical properties.
problem Lack of labeled data in chemistry.
method Rule-based knowledge for training ChemNet, a deep neural network, on large unlabeled chemical databases.
result ChemNet outperforms DNN models trained with conventional supervised learning on smaller datasets.
In this work, we present an application of Locally Interpretable Machine-Agnostic Explanations to 2-D chemical structures. Using this framework we are able to provide a structural interpretation for an existing black-box model for classifying biologically produced fuel compounds with regard to Research Octane Number. T…
Graph neural network predicts protonation energies of oxygen atoms in bio-oil molecules.
problem Predicting protonation energies of oxygen atoms in bio-oil molecules for chemical upgrading.
method Site-specific graph neural network approach using iterative local nonlinear embedding.
result Effective prediction of protonation energies of individual oxygen atoms in bio-oil molecules.
AI model identifies chemical agents in MCI with high accuracy.
problem Identifying chemical agents in mass casualty incidents.
method Reverse engineered signs/symptoms, trained using ANN, BDT, and WISER.
result WISER outperformed ANN and BDT in identifying chemical agents.
Neural networks learn molecule and material representations.
problem Learning efficient representations for molecules and materials.
method Continuous-filter convolutional network SchNet.
result SchNet accurately predicts chemical properties across various datasets.
Hyperbolic volume correlates with chemical properties of fullerenes.
problem Understanding the relationship between fullerene structure and chemical properties.
method Calculated hyperbolic volumes of fullerenes and correlated them with topological indices.
result Hyperbolic volume correlates with Wiener index and other topological indices of fullerenes.
Modeling air pollutants using data-driven techniques and sparse identification of nonlinear dynamics.
problem Predicting concentrations of air pollutants using hidden physical laws.
method Sparse identification of nonlinear dynamics (SINDy) for parsimonious systems of ordinary differential equations.
result More than half of the critical points are saddle points, indicating system instability.
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.
NLP techniques improve drug discovery by analyzing chemical and protein text.
problem Improving drug discovery through better analysis of chemical and protein text.
method Natural language processing techniques applied to biochemical entities.
result Enhanced prediction of molecular properties and design of novel molecules.
ChemBoost predicts protein-ligand binding affinity using SMILES syntax.
problem Predicting high affinity drug-target interactions from sequence similarity alone.
method ChemBoost uses SMILES syntax to represent ligands as documents and proteins as sequences or ligand-centric features. It learns chemical word embeddings and predicts affinities using eXtreme Gradient Boosting.
result ChemBoost outperforms state-of-the-art systems in predicting protein-ligand affinities.
Framework separates chemical and structural contributions to aqueous solubility.
problem Merging chemical and structural information in solubility models obscures their relative importance.
method Additive MLP-GNN framework with separate chemical and structural branches.
result Framework reveals distinct roles of chemical and structural information in solubility.
A framework separates chemical and structural contributions to aqueous solubility.
problem Merging chemical and structural information in solubility models obscures their relative contributions.
method Additive MLP-GNN framework with separate chemical and structural branches.
result Framework reveals distinct roles of chemical and structural information in solubility.
ChemGrapher uses deep learning to automatically convert chemical compound images into accurate graphs.
problem Automatically converting chemical compound images into accurate graphs with correct bond multiplicity and stereochemical information.
method Developed a deep neural network model for optical compound recognition, including segmentation and classification models.
result Significant error reductions in bond multiplicity and stereochemical information compared to existing tools.
Unified CNN identifies chemical species from Raman spectra.
problem Challenges in identifying chemical species from Raman spectra due to preprocessing requirements.
method A deep convolutional neural network trained to automatically identify substances from Raman spectra.
result Superior classification performance compared to other machine learning methods.