71 Works

AI3SD Video: AI and optimisation in Computational Chemistry

Grant Hill
Numerical methods of optimisation are vital in chemistry, ranging from finding the lowest energy of a molecule through to reactor design. This talk will discuss two examples of how we are using optimisation techniques to work towards automating the discovery of new materials and developing computational chemistry methodology. The first of these is an AI3SD funded project where we set out to develop new membranes for water desalination using artificial intelligence techniques. In the second,...

AI3SD video: harnessing advanced algorithms to enable the automated optimisation of telescoped chemical reactions; performance directed self-optimisation of bimetallic nanoparticle catalysts

Thomas Chamberlain
The catalytic performance of nanoparticles is dependent on an extensive number of properties, reactions conditions and combinations thereof; however, very few methods employing multivariate closed-loop optimisation of nanoparticle catalysts have been reported to date. Here we demonstrate a machine learning-driven reactor platform for the performance directed synthesis of nanoparticle catalysts. Our experimental strategy uses an automated two-stage continuous flow reactor with decoupled residence times, allowing the precise synthesis of gold-silver nanoparticles (AuAgNP) with variable metal...

AI3SD video: physical sciences data infrastructure: shaping the physical sciences roadmap

Simon J. Coles
Digital technologies and computational resources are being utilised in scientific research and an increasing rate, however, the vast potential of these resources has yet to be realised. The physical sciences data infrastructure (PSDI) project aims to accelerate research in the physical sciences by providing a data infrastructure that brings together and builds upon the various data systems researchers currently use. This project is currently funded through the EPSRC digital research infrastructure funding to undertake a...

AI3SD Video: ML3: Classification and Clustering

Mahesan Niranjan
This video is the third of Mahesan Niranjan's 5 part lecture series on Machine Learning for our Summer School.

AI3SD video: development of a full stack for digital R&D in chemistry and chemical process development

Alexei A. Lapkin
In order to enable seamless access to AI tools in research, it is necessary to transform how our laboratories are equipped. AI requires access to data, and it takes too long to gain access and to clean up datasets. Our experimental hardware is not wired and is not accessible to algorithms. What is required is a development of data architecture that enables access to experimental and literature data both to a uman in the middle...

AI3SD Video: ML4: Linear Regression to Perceptron Convergence

Mahesan Niranjan
This video is the fourth of Mahesan Niranjan's 5 part lecture series on Machine Learning for our Summer School.

AI3SD Video: ML2: Estimation with Machine Learning

Mahesan Niranjan
This video is the second video of Mahesan Niranjan's 5 part lecture series on Machine Learning for our Summer School.

AI3SD Video: ML5: Radial Basis Functions and Multi-Layer Perceptrons

Mahesan Niranjan
This video is the fifth of Mahesan Niranjan's 5 part lecture series on Machine Learning for our Summer School.

AI3SD Video: Cross-architecture tuning of quantum devices faster than human experts

Natalia Ares
A concerning consequence of quantum device variability is that the tuning of each qubit in a quantum circuit constitutes a time-consuming non-trivial process that has to be independently performed for each device, requiring a deep understanding of the particular device to be tuned and "muscle memory". I will show a machine-learning based approach that can tune quantum devices completely automatically, regard less of the device architecture and being agnostic to the material realisation. Our algorithm...

AI3SD Video: Automated Rational Design of Metal-Organic Polyhedra

Aleksandar Kondinkski
Metal-organic polyhedra (MOPs) are hybrid organic-inorganic nanomolecules, whose rational design depends on harmonious consideration of chemical complementarity and spatial compatibility between two or more types of chemical building units (CBUs). In this work, we apply knowledge engineering technology to automate the derivation of MOP formulations based on existing knowledge. For this purpose we have: i) curated relevant MOP and CBU data; ii) developed an assembly model concept that embeds rules in the MOP construction; iii)...

AI3SD Video: How can Explainable AI help scientific exploration?

Carlos Zednik
Although models developed using machine learning are increasingly prevalent in scientific research, their opacity poses a threat to their utility. Explainable AI (XAI) aims to diminish this threat by rendering opaque models transparent. But, XAI is more than just the solution to a problem--it can also play an invaluable role in scientific exploration. In this talk, I will consider different techniques from Explainable AI to demonstrate their potential contribution to different kinds of exploratory activities....

AI3SD Video: Statistics Are a Girl's best Friend: Expanding the mechanistic Study Toolbox with Data Science

anat milo
The value of amassing and standardizing chemical data for improving the efficiency of chemical discovery is becoming increasingly clear. Machine learning analyses of these data are focused on finding correlations, trends and patterns to uncover needles of knowledge in the haystack of chemical reactions. However, in many cases, especially in academic settings, we do not have the means to produce large data sets, so by necessity we remain in the Small Data regime. In this...

AI3SD Video: The Universal Digital Twin - accessing the world of chemistry

Markus Kraft
In my talk I shall present the 'universal digital twin' (UDT) and some of its applications in the realm of chemistry. The UDT is a dynamic knowledge graph and is implemented using technologies from the Semantic Web. It is composed of concepts and instances that are defined using ontologies, and of computational agents that operate on both the concepts and instances to update the dynamic knowledge graph. By construction, it is distributed, supports cross-domain interoperability,...

AI3SD Video: Chemical Space Exploration

Jan Jansen
We explain why genetic algorithms can find molecules with particular properties in an enormous chemical space (ca 10^60 molecules) by considering only a tiny subset(typically 10^3â6 molecules). I show how genetic algorithms can be used to optimise optical, binding, and catalytic properties of molecules, while ensuring synthetic accessibility.

AI3SD Video: Artificial Intelligence for Safer Urban Space

Zoheir Sabeur
The ever-growing adoption of big data technologies, smart sensing, data science and artificial intelligence is enabling the development of new intelligent urban spaces with real-time monitoring and advanced cyber-physical situational awareness capabilities. The advancement of cyber-physical situational awareness is experimented for achieving safer smart city spaces in Europe and beyond. The deployment of digital twins leads to understanding real-time situation awareness and risks of potential physical and/or cyber-attacks on urban critical infrastructure specifically. The critical...

AI3SD Video: ML1: Mathematical Foundations for ML

Mahesan Niranjan
This video is the first of Mahesan Niranjan's 5 part lecture series on Machine Learning for our Summer School.

AI3SD Video: Predictive Retrosynthesis in SciFindern

Gary Gustafson
The Retrosynthetic Planner in uncovers and prioritizes synthetic pathways to known and novel targets leveraging sophisticated algorithms mining the CAS REGISTRY® database. Each transformation is supported by literature evidence and possible alternatives steps are provided for review and substitution if desired.

AI3SD video: AI4SD & IoFT AI for ethics working group: introducing the working group & our methodologies: moral IT cards & design fiction.

Samantha Kanza, Naomi Jacobs & Peter Craigon
Our Ethics for AI Working group was born out of a meeting held by the Internet of Food Things Network just before the pandemic to consider research challenges for developing a data trust system for the food sector. Our group came together through a shared interest in Ethics, and formed a working group to consider the ethical dimensions of digital collaboration in the food sector, such as the unintended consequence of AI. We have run...

AI3SD Video: Open Access Publishing & Open Data

Alexander Whiteside
Alex Whiteside provides an introduction to the Royal Society of Chemistry's new open access journal Digital Discovery, guidance on publishing your work and some thoughts on open science and open data at the RSC.

AI4SD Video: SciData: Semantic representation of scientific data and applications in chemistry

Stuart J. Chalk
Findable, Accessible, Interoperable and Reusable (FAIR) is a paradigm shift in how we should make our research data available and useful for other scientists. The SciData framework (https://stuchalk.github.io/scidata/) is a specification for constructing JavaScript Object Notation for Linked Data (JSON-LD) that are semantically encoded, giving meaning to research data and its contextual metadata. This talk will cover the basics of how to create SciData JSON-LD using Python, some example data files for different types of...

AI4SD video: Transitioning to industry: A long, short road

Will Bowers
Academic and industrial research are different environments in many ways, yet still share many points of similarity. Some people make a permanent leap, while some decide to leap backwards and forwards every few years, or even comfortably straddle both worlds. Will shall be discussing the pros, cons, trials and tribulations in a very candid way, touching on general skills, but also personal experience.

Registration Year

  • 2022
  • 2021

Resource Types

  • Audiovisual


  • University of Southampton
  • University of Nottingham
  • University of Cambridge
  • University College London
  • Royal Society of Chemistry
  • University of Leeds
  • University of Oxford
  • Swansea University
  • University of Sheffield
  • University of Strathclyde