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.
CSLVAE generates large chemical libraries efficiently.
problem Navigating ultra-large combinatorial synthesis libraries.
method Hierarchically-organized database with molecular encoder and decoder.
result Generates valid molecular graphs without autoregression.
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.
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.
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.
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.
Paper introduces a graph-based approach for retrosynthesis prediction.
problem Predicting precursor molecules for target molecules in organic synthesis.
method Graph-based approach that predicts graph edits and synthons expansion.
result Achieves top-1 accuracy of 53.7%.
ChemCrow enhances LLMs for chemistry tasks, automating complex chemical processes.
problem Limited access to computational chemistry tools for large-language models.
method Integrating 18 expert-designed chemistry tools into an LLM (ChemCrow).
result ChemCrow autonomously plans and executes chemical syntheses and discoveries.
Generates natural product-like compounds using GPT models.
problem Challenges in generating and evaluating natural product-like compounds.
method Trained GPT-based chemical language models on natural product dataset.
result Generated compounds have similar distribution to natural products.
Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in the discrete and vast space of chemical structures. We introduce MolGAN, an imp…
Retro* uses neural networks to efficiently find high-quality synthetic routes in organic chemistry.
problem Finding efficient synthetic routes in organic chemistry is challenging due to the vast search space.
method Retro* is a neural-based A*-like algorithm that learns a neural search bias to guide efficient best-first search.
result Retro* outperforms existing methods in both success rate and solution quality while being more efficient.
New models suggest molecules that are often unfeasible to synthesize.
problem Models suggest molecules that are difficult to synthesize.
method Used a computer-aided synthesis planning program to analyze synthesizability of molecules generated by state-of-the-art models.
result State-of-the-art models generate molecules that are often unfeasible to synthesize.
Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal chemistry and material sciences, by reducing the amount of lab experiments required fo…
BERT learns molecular substructures for chemistry problems.
problem Predicting chemical properties and synthesizing molecules.
method Transformer-based BERT model on molecule string representations, attention visualization.
result BERT learns to represent functional groups and atoms for various chemical properties.
DESMILES uses deep learning to improve drug discovery by optimizing molecule properties.
problem Improving the efficiency and accuracy of drug discovery through better molecular design.
method DESMILES is a deep neural network model that optimizes molecular properties for drug discovery.
result DESMILES achieved a 77% lower failure rate in modifying molecules to inhibit the dopamine receptor D2 compared to state-of-the-art models.
GSR optimizes tasks in scientific workflows, improving performance across diverse applications.
problem Uncertainty in task selection and evaluation in scientific workflow optimization.
method Generate-Select-Refine (GSR) framework that alternates between task generation and optimization.
result GSR outperforms existing LLM-based optimizers in various scientific applications.
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.
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…
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.
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.
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.
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…
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.
With the rise of deep neural networks for quantum chemistry applications, there is a pressing need for architectures that, beyond delivering accurate predictions of chemical properties, are readily interpretable by researchers. Here, we describe interpretation techniques for atomistic neural networks on the example of …
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.
Chemical transport models (CTMs), which simulate air pollution transport, transformation, and removal, are computationally expensive, largely because of the computational intensity of the chemical mechanisms: systems of coupled differential equations representing atmospheric chemistry. Here we investigate the potential…
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.
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…
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.
Generating molecules with desired chemical properties is important for drug discovery. The use of generative neural networks is promising for this task. However, from visual inspection, it often appears that generated samples lack diversity. In this paper, we quantify this internal chemical diversity, and we raise the …
Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added molecules (chemicals or transportation fuels). One motivation for our study stems fr…
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.
During reactive transport modeling, the computational cost associated with chemical reaction calculations is often 10-100 times higher than that of transport calculations. Most of these costs results from chemical equilibrium calculations that are performed at least once in every mesh cell and at every time step of the…
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.
Chemical autoencoders are attractive models as they combine chemical space navigation with possibilities for de-novo molecule generation in areas of interest. This enables them to produce focused chemical libraries around a single lead compound for employment early in a drug discovery project. Here it is shown that the…
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.
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.
With access to large datasets, deep neural networks (DNN) have achieved human-level accuracy in image and speech recognition tasks. However, in chemistry, data is inherently small and fragmented. In this work, we develop an approach of using rule-based knowledge for training ChemNet, a transferable and generalizable de…
Chemical plants are complex and dynamical systems consisting of many components for manipulation and sensing, whose state transitions depend on various factors such as time, disturbance, and operation procedures. For the purpose of supporting human operators of chemical plants, we are developing an AI system that can s…
Geometric modeling for human food and chemical sensitivities.
problem Modeling biochemical processes in humans with sensitivities.
method Geometric approach to biochemical modeling.
result Geometric models improve understanding of sensitivities.
Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and materials. In particular, the continuous-filter convolutional network SchNet accura…
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.
Tree-based synthesis improves forecast accuracy in GDP and inflation.
problem Improving forecast accuracy in GDP and inflation.
method Developed a nonparametric synthesis function using regression trees.
result Tree-based synthesis leads to improved forecast accuracy.