Found 15445 results, showing the newest relevant preprints. Sort by relevancy only.Update me on new preprints

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Machine learning (ML, e.g., artificial neural network, ANN, or Gaussian process, GP) models for this task are limited by training data availability and predictive uncertainty quantification (UQ). Expand abstract.
18314 days ago
5/10 relevant
chemRxiv

Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features

As a mitigation strategy, we apply, for the first time, generative adversarial networks to de novo design of small molecules using a phenotype-based drug discovery approach. Expand abstract.
18314 days ago
6/10 relevant
chemRxiv

Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction

Our approach outperforms previous graph-based neural networks by predicting products with more than 90% accuracy, demonstrates intuitive chemical reasoning through a learned attention mechanism, and provides generalizability across various reaction types. Expand abstract.
18314 days ago
9/10 relevant
chemRxiv

Discovery of Novel Chemical Reactions by Deep Generative Recurrent Neural Network

These served for the generation of novel reactions by sampling the latent space points and decoding them to SMILES/CGR. Expand abstract.
18314 days ago
5/10 relevant
chemRxiv

Convolutional Network Analysis of Optical Micrographs

We provide an in-depth convolutional neural network (CNN) analysis of optical responses of liquid crystals (LCs) when exposed to different chemical environments. Expand abstract.
18314 days ago
5/10 relevant
chemRxiv

DenseCPD: Improving the Accuracy of Neural-Network-Based Computational Protein Sequence Design with DenseNet

This manuscript describes a neural network named DenseCPD to perform computational protein design given a backbone structure of a protein. Expand abstract.
18314 days ago
6/10 relevant
chemRxiv

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

Finally, we experimentally validated our neural network, trained on single compounds, to predict functional groups in compound mixtures. Expand abstract.
18314 days ago
5/10 relevant
chemRxiv

An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models

In total, random forest and deep neural network proteochemometric models show quality retrospective performance but suffer in the semi-prospective setting. Expand abstract.
18314 days ago
4/10 relevant
chemRxiv

Influence of Network Topology on the Viscoelastic Properties of Dynamically Crosslinked Hydrogels

Using one and the same coiled coil crosslink allows us to decouple the effects of crosslink kinetics and network topology on the stress relaxation behavior of the resulting hydrogel networks. Expand abstract.
18314 days ago
9/10 relevant
chemRxiv

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

The augmentation and pretraining effectively teaches the neural network an increased set of templates that could theoretically lead to successful reactions for a given target. Expand abstract.
18314 days ago
4/10 relevant
chemRxiv