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.
CSLVAE generates large chemical libraries efficiently.
We propose a novel computational strategy for de novo design of molecules with desired properties termed ReLeaSE (Reinforcement Learning for Structural Evolution). Based on deep and reinforcement learning approaches, ReLeaSE integrates two deep neural networks - generative and predictive - that are trained separately b…
Proposes qPO, a new acquisition strategy for batched Bayesian optimization that maximizes the probability of including the optimum.
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…
KANEL combines models for early hit enrichment in virtual screening.
Machine learning predicts molecular crystal stability.
Chemical space is so large that brute force searches for new interesting molecules are infeasible. High-throughput virtual screening via computer cluster simulations can speed up the discovery process by collecting very large amounts of data in parallel, e.g., up to hundreds or thousands of parallel measurements. Bayes…
Interpretable neural network for plant traits and species identification.
Bayesian learning improves reliability of molecular predictions for hit compound discovery.
Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based neural network architectures have emerged in recent years as the most successful …
The paper develops a Gaussian process model for predicting chemical efficacy.
This review discusses challenges and solutions for AI in chemical engineering.
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.
Analyzes Indian chemical industry post-Covid.
MEGAN models chemical reactions as graph edits, improving synthesis planning.
CRNN discovers chemical reaction pathways from 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.
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.
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.
Develops a scalable model for drug combination prediction in cancer.
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…
We consider the problem of developing suitable learning representations (embeddings) for library packages that capture semantic similarity among libraries. Such representations are known to improve the performance of downstream learning tasks (e.g. classification) or applications such as contextual search and analogica…
AI model identifies chemical agents in MCI with high accuracy.
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.
Deep RL finds efficient pathways for sugar to chemicals.
MILJS is a collection of state-of-the-art, platform-independent, scalable, fast JavaScript libraries for matrix calculation and machine learning. Our core library offering a matrix calculation is called Sushi, which exhibits far better performance than any other leading machine learning libraries written in JavaScript.…
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.
MRCpy implements minimax risk classifiers with performance guarantees and distribution shift adaptability.
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.
LIBTwinSVM offers a free library for efficient Twin Support Vector Machines.
TrueLearn Python library for personalized educational recommendations.
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…
Upper bound on CRN reaction rates derived using information geometry.