Mycotoxin list containing 552 compounds was created from a literature search. From the compound names, simplified molecular-input line-entry system (Smiles) data were automatically retrieved using the

Zenodo2022-02-05 更新00

A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal

PFAS脱氟预测

化学信息学

We present the first application of machine learning on per- and polyfluoroalkyl substances (PFAS) for predicting and rationalizing carbon–fluorine (C–F) bond dissociation energies to aid in their eff

Figshare2019-09-09 更新00

Statistical metrics for the linear QSPR model applied to PT (G).

化学信息学

定量构效关系建模

Statistical metrics for the linear QSPR model applied to PT (G).

NIAID Data Ecosystem00

Reproducibility of "Diffusion-based Generative AI for Exploring Transition States from 2D Molecular Graphs"

化学反应过渡态预测

分子生成模型

This file is the source data to ensure reproducibility of the paper "Diffusion-based Generative AI for Exploring Transition States from 2D Molecular Graphs". It contains the logs and results of all DF

Zenodo2023-11-30 更新00

AI-Solubility algorithm

药物溶解度预测

化学信息学

The model development was carried out in the Google Colaboratory environment, using the NumPy (version 1.25.2), Pandas (version 2.0.3) and Matplotlib (version 3.7.1) libraries for data processing and

NIAID Data Ecosystem00

Aspuru QM9 SELFIES ChemVAE data

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