This repository is the official project page of the course AI in the Sciences and Engineering, ETH Zurich.

Machine learning desktop application for molecular property prediction and analysis

Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks ring structures and carbon chains

AI-powered prediction of critical properties and boiling points: A hybrid ensemble learning and QSPR approach

Manuscript repository Prediction of standard combustion enthalpy of organic compounds combining machine learning and chemical graph theory: a strategy submitted to JCIM

A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integrate them into inputs for thermodynamic libraries. UNIFAC, PS…

Automagically resolve the best structure for molecules across several databases from identifiers

This is the code of KA-GNN

Official implementation of the paper “Limeade: Let integer molecular encoding aid”

Matplotlib styles for scientific plotting

Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction

Harnessing Surrogate Models for Data-efficient Predictive Chemistry: Descriptors vs. Learned Hidden Representations

Converts an xyz file to an RDKit mol object

ChemBERTa embeddings and ensemble learning for prediction of density and melting point of deep eutectic solvents with hybrid features

Machine Learning based toxicity prediction tool for small molecules.

A Deep Learning model for log P prediction

This repository will house all relevant codes and data associated with the development of the MF-LOGP algorithm.

Fast Molecular Property Prediction with mordredcommunity

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

[preprint] PiFlow: Principle-aware Scientific Discovery with Multi-Agent Collaboration

Machine learning models for paper "Assessing the Effectiveness of Neural Networks and Molecular Dynamics Simulations in Predicting Viscosity: Insights for Tailored Molecular Design"

Official Repository for LLAMBO "Large Language Models to Enhance Bayesian Optimization"

Automated Machine Learning with scikit-learn

simple ML tool

Supporting Information: On the continuous modeling of fluid and solid states

中文 CSL 样式 - Zotero 中文社区

A Zotero add-on to retrive CNKI meta data. 一个简单的Zotero 插件，用于识别中文元数据