Periodic Reporting for period 2 - DiaDEM (Digital Discovery Platform for Organic Electronics Materials)
Reporting period: 2023-05-01 to 2025-04-30
The DiaDEM project aims at developing and commercialising a digital platform to accelerate the discovery and deployment of molecular materials in the broad sector of organic and printed electronics. This sector, with enormous market potential, is limited by the slow and inefficient development of new materials. Using our planned platform, functional materials for a specific purpose will be discovered through virtual screening with predictions benchmarked against a continuously growing number of experimental data. Our proposed technology samples the space of all molecules that are commercially available and their synthetically feasible analogues. The platform aims to provide a one-stop-shop solution from digital discovery to experimental verification by linking the candidates identified via virtual screening with the chemical supply chain and the procurement of such candidates.
The project started 1st May 2022, and it is terminated. All activities performed are according to the plan.
We have implemented the DiaDEM platform as planned during RP1. The developments were carried out according to the development guidelines set out at the beginning of the project to ensure a high quality implementation. We have updated the data models to allow new functionality, such as usage of “analogous molecules” for extended datasets, quotes, query and compute history. Implementation of backend and frontend functionality was carried out in close consultations with scientific goals (WP4) and user interaction (WP3). User management was implemented using secure services for user authentication (AWS cognito) and billing (Paddle, MoR). This ensures maximal security with state-of-the-art standards that are kept up-to-date by the service providers. In addition, Paddle as MoR (merchant of records) enables legally bulletproof transactions with users worldwide with close to zero initial costs, enabling a global launch of DiaDEM. User documentation was implemented and is hosted on diadem.readthedocs.org. This documentation was updated constantly according to scientific and technical developments. The link to the supply channel was established by an automated quote request in the checkout step of DiaDEM. The development of crystal structure prediction was completed. In addition, calculators for additional properties, Stokes-shift, condensed-phase ionization potential (IP) and electron affinity (EA). These are key properties for aligning organic electronic compounds to a specific application. Regarding the data set, expanded the preliminary proof-of concept database and aligned it with current Mcule database. Furthermore, advanced filtering criteria for solubility, toxicity and patentability prediction were developed and implemented to the DiaDEM platform. Finally, we developed a novel virtual library dedicated to the future users of DiaDEM. The database was developed based on the concept of Mcule’s ULTIMATE taking into account the need for novel conjugated cores. Our approach resulted in almost 30M products that could be utilized in the DiaDEM platform, while also allowing continuous future expansions based on building blocks and chemical reactions.
For validating the technical performance of DiaDEM platform, we performed a two round beta test. The beta test proved that the platform is functioning properly (without major issues) at a level of Minimum Viable Product (MVP). The users found the platform unique, would use it in the future and would recommend it to others. This feedback proved that DiaDEM is a valuable tool for researchers in the organic electronics domain both in academic and industrial sector. We performed customer development activities on-line and on different events. We applied multi-channel approach to identify and engage potential clients. For the business viability, we prepared a business plan in the form of EIC Accelerator application. As a result, we submitted a successful EIC Accelerator Stage 1 application.
We decided to form a spin-of company for exploitation of project results. The spin-off company, Apoello is registered in the UK. Apoello’s vision is to revolutionise organic electronics by becoming the leading digital materials discovery platform, driving innovation and enabling a sustainable future through groundbreaking materials. We have been carrying out several fundraising activities for financing the post project actions.
We have implemented the DiaDEM platform as planned during RP1. The developments were carried out according to the development guidelines set out at the beginning of the project to ensure a high quality implementation. We have updated the data models to allow new functionality, such as usage of “analogous molecules” for extended datasets, quotes, query and compute history. Implementation of backend and frontend functionality was carried out in close consultations with scientific goals (WP4) and user interaction (WP3). User management was implemented using secure services for user authentication (AWS cognito) and billing (Paddle, MoR). This ensures maximal security with state-of-the-art standards that are kept up-to-date by the service providers. In addition, Paddle as MoR (merchant of records) enables legally bulletproof transactions with users worldwide with close to zero initial costs, enabling a global launch of DiaDEM. User documentation was implemented and is hosted on diadem.readthedocs.org. This documentation was updated constantly according to scientific and technical developments. The link to the supply channel was established by an automated quote request in the checkout step of DiaDEM. The development of crystal structure prediction was completed. In addition, calculators for additional properties, Stokes-shift, condensed-phase ionization potential (IP) and electron affinity (EA). These are key properties for aligning organic electronic compounds to a specific application. Regarding the data set, expanded the preliminary proof-of concept database and aligned it with current Mcule database. Furthermore, advanced filtering criteria for solubility, toxicity and patentability prediction were developed and implemented to the DiaDEM platform. Finally, we developed a novel virtual library dedicated to the future users of DiaDEM. The database was developed based on the concept of Mcule’s ULTIMATE taking into account the need for novel conjugated cores. Our approach resulted in almost 30M products that could be utilized in the DiaDEM platform, while also allowing continuous future expansions based on building blocks and chemical reactions.
For validating the technical performance of DiaDEM platform, we performed a two round beta test. The beta test proved that the platform is functioning properly (without major issues) at a level of Minimum Viable Product (MVP). The users found the platform unique, would use it in the future and would recommend it to others. This feedback proved that DiaDEM is a valuable tool for researchers in the organic electronics domain both in academic and industrial sector. We performed customer development activities on-line and on different events. We applied multi-channel approach to identify and engage potential clients. For the business viability, we prepared a business plan in the form of EIC Accelerator application. As a result, we submitted a successful EIC Accelerator Stage 1 application.
We decided to form a spin-of company for exploitation of project results. The spin-off company, Apoello is registered in the UK. Apoello’s vision is to revolutionise organic electronics by becoming the leading digital materials discovery platform, driving innovation and enabling a sustainable future through groundbreaking materials. We have been carrying out several fundraising activities for financing the post project actions.
DiaDEM revolutionises R&D of OEs by providing a one-stop-shop solution for the discovery of novel materials, providing the key unique benefits:
1. Inverting the direction of prediction: Repeatedly measuring or computing the properties of marginally-modified chemicals provides incremental improvements, at best. We provide a solution that directly yields the chemical structures whose properties meet certain requirements for a targeted application. By searching a database by property and not by structure, we enable researchers to explore the chemical space well beyond modifications that seem logical based on their unique experience and intuition, thereby significantly enhancing the potential for groundbreaking IP. Some new, thought-to-be-impossible molecules for next-generation OLEDs were already found in the DiaDEM database during the Transition project.
2. Direct link to the supply chain: Allows immediate experimental in-house validation of the material functionality, and a rapid start on device development.
3. Efficiently assessing performance and properties of materials: We provide an exhaustive database of commercially-available molecules and related variants, including properties with high relevance for OE applications (absorption, emission, stability etc.), computed with high accuracy and experimental calibration, directly addressing the common industry pain point of the reliability of digital tools. In combination with user-friendly, on-demand computations of advanced properties using state-of-the-art methods, this circumvents cumbersome and expensive trial and error, leading to an estimated reduction in R&D efforts by 50% to 80%.
Interdisciplinary development with 3+ areas of expertise: Identifying novel materials without the DiaDEM platform requires device developers to assemble experts across different specialities in science and engineering, identify, develop and combine suitable modelling methods into case-to-case patchwork solutions, manually allocate computational resources and manually filter candidates for chemical stability and availability. In contrast, DiaDEM allows a single user to achieve this in just a few clicks. This enables small teams to perform research previously only affordable to Tier 1 organisations.
1. Inverting the direction of prediction: Repeatedly measuring or computing the properties of marginally-modified chemicals provides incremental improvements, at best. We provide a solution that directly yields the chemical structures whose properties meet certain requirements for a targeted application. By searching a database by property and not by structure, we enable researchers to explore the chemical space well beyond modifications that seem logical based on their unique experience and intuition, thereby significantly enhancing the potential for groundbreaking IP. Some new, thought-to-be-impossible molecules for next-generation OLEDs were already found in the DiaDEM database during the Transition project.
2. Direct link to the supply chain: Allows immediate experimental in-house validation of the material functionality, and a rapid start on device development.
3. Efficiently assessing performance and properties of materials: We provide an exhaustive database of commercially-available molecules and related variants, including properties with high relevance for OE applications (absorption, emission, stability etc.), computed with high accuracy and experimental calibration, directly addressing the common industry pain point of the reliability of digital tools. In combination with user-friendly, on-demand computations of advanced properties using state-of-the-art methods, this circumvents cumbersome and expensive trial and error, leading to an estimated reduction in R&D efforts by 50% to 80%.
Interdisciplinary development with 3+ areas of expertise: Identifying novel materials without the DiaDEM platform requires device developers to assemble experts across different specialities in science and engineering, identify, develop and combine suitable modelling methods into case-to-case patchwork solutions, manually allocate computational resources and manually filter candidates for chemical stability and availability. In contrast, DiaDEM allows a single user to achieve this in just a few clicks. This enables small teams to perform research previously only affordable to Tier 1 organisations.