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.
Proposes qPO, a new acquisition strategy for batched Bayesian optimization that maximizes the probability of including the optimum.
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…
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…
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…
KANEL combines models for early hit enrichment in virtual screening.
Machine learning predicts molecular crystal stability.
Python library for integrating TDA with machine learning.
MEGAN models chemical reactions as graph edits, improving synthesis planning.
NLP techniques improve drug discovery by analyzing chemical and protein text.
Twitter has provided a great opportunity for public libraries to disseminate information for a variety of purposes. Twitter data have been applied in different domains such as health, politics, and history. There are thousands of public libraries in the US, but no study has yet investigated the content of their social …
MoFlow generates chemically valid molecular graphs from latent representations.
Surrogate models improve chemical process equipment design and optimization.
Social networking sites such as Twitter have provided a great opportunity for organizations such as public libraries to disseminate information for public relations purposes. However, there is a need to analyze vast amounts of social media data. This study presents a computational approach to explore the content of twe…
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…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of a molecule…
New method predicts activity coefficients for binary mixtures without using physical descriptors.
In the past decades, spectral clustering (SC) has become one of the most effective clustering algorithms. However, most previous studies focus on spectral clustering tasks with a fixed task set, which cannot incorporate with a new spectral clustering task without accessing to previously learned tasks. In this paper, we…
The formal structure of geometrical thermodynamics is reviewed with particular emphasis on the geometry of equilibria submanifolds. On these submanifolds thermodynamic metrics are defined as the Hessian of thermodynamic potentials. Links between geometry and thermodynamics are explored for single and multiple component…
Generates natural product-like compounds using GPT models.
Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical accuracy is still prohibitively expensive for ab-initio MBE to compete with force fi…
In complex simulation environments, certain parameter space regions may result in non-convergent or unphysical outcomes. All parameters can therefore be labeled with a binary class describing whether or not they lead to valid results. In general, it can be very difficult to determine feasible parameter regions, especia…
New method finds graphene nanocrystals with reduced DFT calculations.
Interpretable neural network for plant traits and species identification.
Bayesian learning improves reliability of molecular predictions for hit compound discovery.
This study revisits UQ validation methods based on consistency and adaptivity concepts.
A new drug embedding method using hierarchical drug relations and chemical structures.
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not …
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 …
Geometric approach to thermodynamics of chemical reaction networks.
The paper develops a Gaussian process model for predicting chemical efficacy.
We applied Dirac distribution, Bose-Einstein distribution, and occasionally Boltzmann-Gibbs distribution in order to determine which is optimal for income distribution on a large pool of countries. The best fit to the data was observed in the case of Fermi-Dirac distribution, for which the coefficient of determination …
This review discusses challenges and solutions for AI in chemical engineering.
Plants monitor their surrounding environment and control their physiological functions by producing an electrical response. We recorded electrical signals from different plants by exposing them to Sodium Chloride (NaCl), Ozone (O3) and Sulfuric Acid (H2SO4) under laboratory conditions. After applying pre-processing tec…
Paper explores ML for UV spectra, showing transferability in chemical space.
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.
Q-SAVI model improves drug discovery accuracy with prior knowledge of chemical space.
Analyzes Indian chemical industry post-Covid.
Text classification on drug SMILES strings yields competitive drug type classification results.
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…
The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the most important aspects of machine learning techniques is representation through th…
Probabilistic programming aids in automatically dating ice cores, reducing manual error and uncertainty.
Study evaluates uncertainty quantification for atomistic neural networks, revealing complex relationships between error and uncertainty.
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 …
Researchers derive the chemical potential equation for ideal agent systems.