Fine-tuning Machine Learning Models with Additional Quantum Chemistry Data


Fine-tuning a ML Model for HOMO-LUMO gap predictions; an important property to map to a pre-liminary toxicity assessment for a wide range of chemical application domains for human and environmental safety assesments.
Read more ⟶

Quantum Computing Course & HPC Development Environment


The 'Quantum Computing for Chemistry' course will onboard you to the exciting world of quantum computing and has a focus on quantum chemistry. Work on the course material with the high performance computing capabilities of the MQS Dashboard development environment
Read more ⟶

MQSDK: Molecular Quantum Software Development Kit


Develop on top of the MQS tools stack
Read more ⟶

MQS Search API - Part 3: Machine Learning with Quantum Chemistry Data


Toxicity predictions with HOMO-LUMO gap data applied to polychlorinated biphenyls.
Read more ⟶

MQS Search API - Part 2: QMugs and PubchemQC PM6


Combining the Search Field and Search API for the high-throughput screening of molecules.
Read more ⟶

New MQS Dashboard Release


Optimized search and molecules data sheet.
Read more ⟶

Getting started with the MQS Search API - Part 1: Introduction


High-throughput screening of quantum chemical properties of molecules.
Read more ⟶

Photonic Quantum Computing


Classical and photonic quantum computing of quantum chemistry based applications.
Read more ⟶

The Era of the Digital Pharma Lab


Cloud and high-performance computing for simulations of quantum chemistry.
Read more ⟶