Found 4006 results, showing the newest relevant preprints. Sort by relevancy only.Update me on new preprints

Machine Learning Transition Temperatures from 2D Structure

Used as input to nonlinear machine learning (specifically, eXtreme Gradient Boosting or XGBoost), these concise and easy-to-compute descriptors provide an appealing framework for predicting transition enthalpies, entropies, and temperatures in a diverse chemical space. Expand abstract.
18289 days ago
10/10 relevant
chemRxiv

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Our automated machine learning protocol shows that a “black-box” mode is possible for facilitating and accelerating the large-scale calculations on multireference systems where single-reference methods such as KS-DFT cannot be applied. Expand abstract.
18289 days ago
10/10 relevant
chemRxiv

Graph Based Machine Learning Interprets Diagnostic Isomer-Selective Ion-Molecule Reactions in Tandem Mass Spectrometry

Chemical reactivity flowcharts were introduced to understand the decisions made by the machine learning method that will be useful for chemists. Expand abstract.
18289 days ago
10/10 relevant
chemRxiv

Combining Automated Microfluidic Experimentation with Machine Learning for Efficient Polymerization Design

Here we show that efficient microfluidic technology can be coupled with machine learning algorithms to obtain high-fidelity datasets on a complex chemical reaction. Expand abstract.
18289 days ago
10/10 relevant
chemRxiv

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

However, recent advances in representation learning have shown that unsupervised machine learning can be used to generate embeddings which outperform complex, human-engineered representations. Expand abstract.
18289 days ago
5/10 relevant
chemRxiv

Machine Learning-Based Multidomain Processing for Texture-Based Image Segmentation and Analysis

Overall, we outline a general strategy for machine learning-enabled analysis of nanoscale systems exhibiting periodic order that could be applied to any analytical imaging technique. Expand abstract.
18289 days ago
10/10 relevant
chemRxiv

Using Collective Knowledge to Assign Oxidation States

Machine learning can harvest this knowledge and convert it into a useful tool for chemists. Expand abstract.
18289 days ago
5/10 relevant
chemRxiv

Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction

Recent advances in machine learning, driven by deep learning models and data availability, have shown utility throughout synthetic organic chemistry as a data-driven method for reaction prediction. Expand abstract.
18289 days ago
4/10 relevant
chemRxiv

QSPR Models for Predicting Critical Micelle Concentration of Gemini Cationic Surfactants Combining Machine-Learning Methods and Molecular Descriptors

It provides several machine learning methods and molecular descriptors sets as a tool to build QSPR models. Expand abstract.
18289 days ago
10/10 relevant
chemRxiv

Determination of Glass Transition Temperature of Polyimides from Atomistic Molecular Dynamics Simulations and Machine-Learning Algorithms

Glass transition temperature ($T_{\text{g}}$) plays an important role in controlling the mechanical and thermal properties of a polymer. Expand abstract.
3 days ago
10/10 relevant
arXiv