A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
This review discusses challenges and solutions for AI in chemical engineering.
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…
CRNN discovers chemical reaction pathways from data.
New method predicts activity coefficients for binary mixtures without using physical descriptors.
Surrogate models improve chemical process equipment design and optimization.
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…
AI model identifies chemical agents in MCI with high accuracy.
Upper bound on CRN reaction rates derived using information geometry.
Improved molecular property prediction using WL embedding in GNNs.
Deep learning algorithms excel at extracting patterns from raw data, and with large datasets, they have been very successful in computer vision and natural language applications. However, in other domains, large datasets on which to learn representations from may not exist. In this work, we develop a novel multimodal C…
Machine learning predicts molecular crystal stability.
Engine forecasts NO2, O3, PM2.5, PM10 with high accuracy.
Study defines and optimizes bank reliability using LR and PSO.
Review and compare model order reduction methods for process engineering.
The paper develops a Gaussian process model for predicting chemical efficacy.
CRYSPNet predicts crystal structures from chemical compositions.
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.
Software helps teach latent variable methods in multivariate data analytics.
Analyzes Indian chemical industry post-Covid.
MEGAN models chemical reactions as graph edits, improving synthesis planning.
Chemical networks outperform spiking neural networks in classification tasks.
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.
Researchers derive the chemical potential equation for ideal agent systems.
Molecular structure-property relationships are key to molecular engineering for materials and drug discovery. The rise of deep learning offers a new viable solution to elucidate the structure-property relationships directly from chemical data. Here we show that the performance of graph convolutional networks (GCNs) for…
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.
DeepSIBA predicts biological effects of chemical structures using graph neural networks.
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…
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.
Motivation: State-of-the-art biomedical named entity recognition (BioNER) systems often require handcrafted features specific to each entity type, such as genes, chemicals and diseases. Although recent studies explored using neural network models for BioNER to free experts from manual feature engineering, the performan…
Deep RL finds efficient pathways for sugar to chemicals.
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.
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.
Framework separates chemical and structural contributions to aqueous solubility.
A framework separates chemical and structural contributions to aqueous solubility.
ChemGrapher uses deep learning to automatically convert chemical compound images into accurate graphs.
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.
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…
CASTER predicts drug interactions using chemical substructures.
Identification of high affinity drug-target interactions is a major research question in drug discovery. Proteins are generally represented by their structures or sequences. However, structures are available only for a small subset of biomolecules and sequence similarity is not always correlated with functional similar…