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Overview

Welcome to the MQS Toolstack documentation for learning about modern calculation pipelines utilizing quantum chemistry and machine learning models.

The modular algorithms have been compiled for high performance CPUs, GPUs and QPUs and can be chained together in a flexible way to solve a wide range of use-case applications.

We provide integrated tools to apply the algorithms in a user-friendly way and leverage a combination of code oriented programming (SDK) and dashboard interfaces to let you gain control and an easy overview of results, datasets and settings.

Examples / Use-cases

Cebule Engine

How to run a COSMO calculation

How to run a BOMD calculation

How to run a CPMD calculation

Sequential geometry optimization with MMFF94 force field and GFN2-xTB method followed by GNN based HOMO-LUMO gap prediction

Database & HOMO-LUMO Gap

Anion, cation, S0, D0, T0, Q0 states look-up

Get HOMO-LUMO gap data from the PubchemQC PM6 and QMugs data set

HOMO-LUMO Gap, Poly-chlorinated Biphenyls (PCBs) & Toxicity

Get HOMO-LUMO gap of PCBs and fine-tune DelFTa model for torsional angles and HOMO-LUMO gap based toxicity indicator

DelFTa Model prediction performance comparison for PCB molecules against PM6 data

GNN performance compared to DelFTa for PCB molecules

Kubeflow

Fine-tuning a model via Kubeflow for toxicity predictions of PCB molecules

Prediction of toxicity of PCB molecules with trained model via Kubeflow

The MQS Toolstack allows you to tackle demanding problems within pharma, life science, chemistry and materials research.

Use-case Domain → Formulation Development & Product Design Upscaling & Process Simulations Materials Design
Properties → Solubility, Stability, Toxicity, Viscosity Vapour-Liquid Equilibrium (VLE) HOMO-LUMO Gap, Ground & Excited States
Binding Analysis Liquid-Liquid Equilibrium (LLE) Seebeck Coefficient
Solid-Liquid Equilibrium (SLE) Solubility, Phase Stability
Use-case Examples → (Bio)Pharma Solubility in Multi-compound Mixtures Crystallizer Design for Purification Processes OLED Materials
Toxicity Checks in Pharma & Chemical Product Development Solvents Analysis for CO2 Capture & CO2 Utilization Processes Energy Storage Materials
Human, Animal and Environmental Safety Liquid-Liquid Chromatographic Separation High-Entropy Alloys
Beauty Care Product Design Property data for Computational Fluid Dynamics (CFD) Catalyst Design
Integrated Drug Discovery & Formulation Analysis Anti-corrosion and Functional Coatings

Feedback and questions

Do not hesitate to send us feedback, if you have any questions or if you find mistakes in the text, code snippets, equations, or any other flaw.

Please let us know through the support field in the MQS Dashboard or via contact (at) mqs [dot] dk.

Some notes on this documentation

  • Sometimes the mathematical equations in this documentation show up as LaTex equations. One can reload the page and then the equations should be rendered properly.

  • The table of content (ToC) is shown in desktop view on the right. When reading the documentation on a phone screen and navigating to a specific chapter, you will be able to see the table of contents by again opening the navigation menu and a symbol should show up next to the current opened chapter. This symbol opens up the ToC.