Hartree Centre - Digital assets

Digital assets

Many of these assets are available to end-users to license or can be used within collaborative R&D projects and deployed to solve your business challenges.

The IROR programme is developing a suite of digital assets which are industry relevant in the areas of Chemistry & Materials, Life Sciences, Engineering & Manufacturing and Enabling Technologies. Businesses engage with IROR as partners through projects which validate and shape the capabilities of our digital assets.

To find out more about any of our digital assets, please contact us.

Our digital assets are available to download as a PDF. Click on the image thumbnail below to download:

Digital Asset Catalogue - cover thumbnail.jpg

Chemistry & Materials

AI Accelerator for Chemistry | Compute smarter
AI Accelerator for Chemistry | Parameter sweep-type operations such as phase diagram exploration can be effectively accelerated by an AI approach which learns the shape of the parameter space.
Chemistry Workflows for HPC | Seamless simulation from setup to results
Based on the Flow engine, customised for DL_MESO simulations on Hartree HPC systems, this asset makes the configuration and deployment of workflow applications much simpler.
Consumable Computing for Chemistry | Making simulation accessible to all
Complex simulation & analysis workflows can be configured and executed remotely by a non-expert user from an iPad app or web interface.
Parameterisation Engine | Automated model creation
The Parameterisation Engine is an automated workflow that optimises force-field parameters given target experimental or simulation data, enabling accurate representation of the real world.
Particle Dynamics Modeller | Simulation tools for Dissipative Particle Dynamics
We have developed a suite of interoperable tools for simulation of Dissipative Particle Dynamics using GPU acceleration

Engineering & Manufacturing

AI-driven process simulation | Using AI to control systems
Machine learning offers the opportunity to build control systems which can adapt to changing conditions and optimise themselves to meet business requirements – for example reducing energy use, cost, or improving output quality.
Multiphysics and Multiphase Code Coupler | Scalable and flexible code coupling
Industrially relevant systems often require a modelling approach which spans multiple scales (e.g. atomistic and macroscopic) or physical models (e.g. CFD and solid mechanics) to capture all of the relevant behaviour of a virtual product.
Quantification of Uncertainty Toolkit for Engineering (QUTE) | Computing the unknown
Simpler, cheaper and faster methods that can reproduce the results of a more accurate and more computationally demanding model to within a defined tolerance level
Simulation Methods for Engineering Applications | Building the virtual product
Combining our code coupling and cognitive assets allows us to rapidly develop custom simulation models for a wide range of industrial problems

Life sciences

Electronically Coarse-Grained Biomolecular Simulations | Simulation for optimal cost and accuracy
We have developed a novel simulation method based on embedded Quantum Drude Oscillators which provides greater predictive power than classical Molecular Dynamics but at a reasonable cost
HPC Omics Workflows as a Service | Scaling up omics pipeline applications
We have developed a set of analysis pipelines for metagenomic, transcriptomic and genomic data using our high performance computing (HPC) resources.
Omics Analytics Toolkit | Extracting knowledge from omics data
We are developing tools which can be used to build powerful analytics pipelines for metagenomics data
Precision Agriculture | Big data for next-generation farming
We have developed a proof-of-concept platform for researchers, app developers and farmers using IBM PAIRS technology
Virtual Membrane Binding and Permeation Assay | Virtual screening for anti-microbial peptides
Rapid screening of candidate compounds remains a major challenge for the pharmaceutical industry. Accurate computation approaches to accelerate the discovery process and provide new insights into modes of action at molecular scale are very valuable.

Enabling technologies

AI Technical Computing as a Service | Making HPC & AI accessible to all
AI Technical Computing enables us to build business-specific apps which give a simple interface to our HPC systems, and provide real-time visualisation and control of simulations.
AI Transportation Technology | AI on the move
Artificial intelligence (AI) technologies are found at home and at work, and we are exploring how AI can help when you are on the move.
Artificial Intelligence (AI) Knowledge APIs | Extracting knowledge from data
The majority of data in existence is unstructured, such as video and text. Using IBM Watson technology, we are developing tools for automatically extracting usable information from unstructured data.
Code Analysis and Generation for HPC | Automating performance optimisation
We have developed a suite of tools which can analyse source code and generate auto-tuned kernels for emerging architectures.
Cybersecurity at Scale | Beyond blockchain
Blockchain provides a verifiable audit trail for transactional data, but how do we secure not just financial data, but other confidential data?
Data Technology Platform | Enabling big data applications
To build applications such as our Precision Agriculture demonstrator you need a flexible underlying compute infrastructure which can store, organise and access big data and simultaneously support modelling and analytics workflows.
Machine Learning at Scale | More than Deep Neural Networks
Machine Learning underpins many of our digital assets, in particular the use of Bayesian Optimisation.