We are working on:
MKS classes for importing physical properties into MATLAB (details)
MKS classes for importing physical properties into Python programs (details)
Online screening of azeotropic mixtures containing common solvents (details soon)
Estimating the flammability of mixtures of fragrance chemicals (details soon)

We are a leading provider of computer software and consulting services for physical property estimation and chemical product design. Please see below for information on Cranium, our physical property estimation software, Synapse, our chemical product design software, and our consulting services. Please click here for more information on our company. (Click here for information in Japanese.)

See our Library page for online tools for property estimation, chemical product design, azeotrope screening, and more.

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Highlight: Exporting CHEMCAD Neutral Files from Cranium
Highlight: Winner of the K+S Brine Challenge
Highlight: Machine Learning of Physical Property Models
Highlight: MKS will be Exhibiting at ACHEMA 2024
Cranium: Physical Property Estimation Software

Cranium can estimate more than 30 physical properties. Simply draw your molecule's structure or enter your mixture's composition and Cranium will provide rapid and accurate estimates.

To generate these estimates, Cranium uses a variety of artificial intelligence (AI) techniques including molecular structure pattern matching, rule-based decision making, and machine learning.

You can also easily add your own data, chemical structures, mixture formulations, and even your own estimation techniques using MKS's modeling language. Physical property values can be exported to most major process simulation software programs.

Cranium's Basic Edition is freely available for download and evaluation. Please view our Cranium introductory video.

Synapse: Chemical Product Design Software

Synapse can design new molecular structures and new mixture formulations. Simply enter constraints on physical properties, chemical composition, and molecular structure and Synapse will generate screen tens of thousands of candidate products finding those that satisify your constraints.

To design new chemical products, Synapse uses a variety of artifical intelligence (AI) techniques including molecular structure pattern matching, rule-based decision making, generative structure and formulation enumation, machine learning, and a beam search algorithm for structure display. Our MKS modeling language enables you easily create customized property and structural constraints.

automatically constructs new chemicals and formulations, predicts their macroscopic physical properties, and screens these properties against a set of design constraints. A demonstration version is available for download. (View the video for details.)

Synapse's Basic Edition is freely available for download and evaluation. Please view our Synapse introductory video.

Consulting Services
Consulting: For more than 30 years we have been helping our customers better understand their products and processes, often from a basic physical property perspective, and use this understanding to take advantage of new, profitable opportunities. Some of the areas we regularly consult in include:
  • Chemical Product Design: We assist in developing new chemical products. Past projects have included the design of phase change materials, environmentally friendly solvents, lubricants, heat transfer fluids, sonar fill fluids, polymeric membranes and aircraft deicing fluids.
  • Solvent Selection and Chemical Substitution: Replacing environmentally incompatible solvents, refrigerants, and lubricants with improved substitutes can dramatically reduce pollution. We combine our in-house software tools and solvent expertise with partnerships for laboratory and pilot plant testing to offer a complete substitution service.
  • Innovation Sessions: We have investigated many different products and processes. Using our physical property based approach we can often recommend new opportunities for existing chemicals.
Open Innovation - Chemical Product Design

Molecular Knowledge Systems is proud to be recognized as a NineSigma Solution Provider. We have won multiple contracts through our participation in NineSigma including projects for:

NineSigma Contract Winner
  • environmentally friendly windshield washer fluids
  • the Praxair New Helium Applications contest
  • developing new energy storage chemicals
  • the K+S Brine Grand Challenge
  • self-stratifying coatings