Feb 29, 2024 · In this study, we empirically assess the extrapolation capability of state-of-the-art template-free models by meticulously assembling an ...
Feb 29, 2024 · These cutting-edge deep learning models have been increasingly applied to tackle complex scientific challenges, including synthesis planning ...
This study created a comprehensive dataset with seven distinct classes, each representing uniquely characterized elementary steps, and developed an ...
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models · A generalized-template-based graph neural network for accurate organic reactivity ...
This workshop aims to address the current limitations and capabilities of machine learning methods for molecules by (i) critically assessing them both ...
Abstract:Despite the acknowledged capability of template-free models in exploring unseen reaction spaces compared to template-based models for retrosynthesis ...
Mar 15, 2022 · As template-based models allow chemists to retrieve published precedents to explain the model's predictions, they offer greater interpretability ...
Missing: Assessing Capability
Apr 26, 2024 · template-free models. ... paper [52] showcases the superior interpolation and extrapolation capabilities of the sampling model, highlighting its.
The typical approaches includes the template-free methods that predict the reactants directly and the template- based methods that first predict reaction ...
Missing: Assessing Extrapolation
Feb 14, 2024 · ... retrosynthesis models, template-based and template-free. Template ... evaluating the general route-finding abilities of single-step retrosynthesis ...