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DTSTART;TZID=UTC:20250731T090000
DTEND;TZID=UTC:20250731T170000
DTSTAMP:20260412T114949
CREATED:20250610T090002Z
LAST-MODIFIED:20250922T160719Z
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SUMMARY:Inorganic Informatics: From Rules to Embeddings
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE31 July\, 2025 TIME09:30 – 16:30 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\nREAD THE BLOG\n\n\n\n\n\n\nEVENT LOCATION\n\n\n\n\nRoyal School of Mines\, Imperial College London\, South Kensington Campus\, London SW7 2AZ \n\n\n\n\n\n\n\n\nThis workshop explores the principles and practice of inorganic informatics\, focusing on the development of SMACT (https://smact.readthedocs.io) for rule-based and embedding-driven materials discovery. \n\n\n\nAgenda\n\n\n\nTimeSession09:30 – 10:00Arrivals with tea/coffee & pastries 10:00 – 10:15Opening and background –  Aron Walsh10:15 – 10:45SMACT repository overview – Anthony Onwuli * Github issues* Documentation 10:45 – 11:15Ongoing work at UCL – Keith Butler 11:15 – 12:00Ongoing work at ICL – Kinga Mastej12:00 – 12:30Future developments and afternoon actions12:30 – 13:30Lunch with tea/coffee13:30 – 16:30Hands-on coding session \n\n\n\nContact details:\n\n\n\nFor questions related to this event please contact the Aron Walsh or Keith Butler.
URL:https://aichemy.ac.uk/event/inorganic-informatics-from-rules-to-embeddings/
CATEGORIES:Workshop
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20250723T140000
DTEND;TZID=UTC:20250723T150000
DTSTAMP:20260412T114949
CREATED:20250409T091018Z
LAST-MODIFIED:20250923T085516Z
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SUMMARY:AIchemy’s Monthly Webinar Series – July 2025
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE23 July 2025 TIME14:00 – 15:00 COSTFree \n\n\n\nREGISTration closed\n\n\n\n\n\n\n\n\n\n\nWe are delighted to welcome you to our AIchemy Hub’s monthly webinar series. \n\n\n\nThis month’s talks: \n\n\n\nProfessor Jason Hein – Real-Time Data and Modular Robotics for Scalable Workflow Automation The future of chemistry demands experimental systems that are flexible\, data rich\, and built for iteration. This talk will explore how modular automation platforms that integrate real time analytics with robotic execution are transforming how we develop\, optimize\, and scale chemical processes. I will share our experience building reconfigurable systems that connect high resolution analytical tools with programmable robotics to drive autonomous workflows across applications from crystallization to liquid-liquid extraction. Two key examples will be highlighted: DirectInjection\, a real time HPLC-MS integration system that enables online monitoring and control in complex reaction environments; and IvoryOS\, an open source orchestration framework designed to coordinate modular hardware across diverse lab tasks. Together\, these tools support scalable\, chemist-in-the-loop workflows that balance autonomy with insight and help accelerate discovery while preserving the nuance of expert-driven chemistry. \n\n\n\nSriram Vijayakrishnan – Autonomous Mobile Robots For Exploratory Synthetic Chemistry \n\n\n\nAutonomous laboratories can accelerate discoveries in chemical synthesis\, but this requires automated measurements coupled with reliable decision-making Most autonomous laboratories involve bespoke automated equipment  and reaction outcomes are often assessed using a single\, hard-wired characterization technique. Any decision-making algorithms must then operate using this narrow range of characterization data. By contrast\, manual experiments tend to draw on a wider range of instruments to characterize reaction products\, and decisions are rarely taken based on one measurement alone. Our modular workflow combines mobile robots\, an automated synthesis platform\, a liquid chromatography–mass spectrometer and a benchtop nuclear magnetic resonance spectrometer. A heuristic decision-maker processes the orthogonal measurement data\, selecting successful reactions to take forward and automatically checking the reproducibility of any screening hits. This strategy is particularly suited to exploratory chemistry that can yield multiple potential products\, as for supramolecular assemblies. \n\n\n\nFollowing the presentations\, there will be time for questions from the audience. \n\n\n\n\n\nSpeakers\n\n\n\n\n\nJason Hein Professor of Chemistry\n\n\n\n\n\nSriram Vijayakrishnan Postdoctoral Researcher\n\n\n\n\n\nGabriella Pizzuto – Webinar Chair Lecturer (Assistant Professor)
URL:https://aichemy.ac.uk/event/aichemys-monthly-webinar-series-july-2025/
CATEGORIES:Webinar
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20250721T103000
DTEND;TZID=UTC:20250721T163000
DTSTAMP:20260412T114949
CREATED:20250508T163327Z
LAST-MODIFIED:20251117T111035Z
UID:3467-1753093800-1753115400@aichemy.ac.uk
SUMMARY:(Gen)AI in Chemistry Education Workshop
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE21 July\, 2025 TIME10:30 – 16:30\nwith optional networking drinks until 18:00 COST£25 \n\n\n\nRegistration closed\n\n\n\nREAD THE BLOG\n\n\n\n\n\n\nEVENT LOCATION\n\n\n\n\nChemistry Department\, South Kensington Campus\, Imperial College LondonChemistry / Sir Ernst Chain Building 7 Imperial College Rd\, South Kensington\, SW72AZ  \n\n\n\n\n\n\n\n\nPlease Note: This event has passed and applications are now closed. \n\n\n\nOverview:\n\n\n\nThis workshop is being run by the AIchemy Hub\, in association with the teaching team from Imperial College Department of Chemistry. We will explore how (Gen)AI is starting to change the landscape of undergraduate chemistry education\, and discuss its applications in chemistry teaching\, alongside the benefits and challenges associated with its use.   \n\n\n\nWhile some Chemistry departments have been early adopters in using (Gen)AI in chemistry teaching\, we are aware of others that are yet to incorporate (Gen)AI into their curriculum. This workshop will therefore provide case study examples while also providing opportunities for wider discussion on the topic.  \n\n\n\nThe morning sessions will outline how (Gen)AI is being used in teaching at Imperial\, including showcasing its benefits through guiding experiments\, and the challenges associated with using (Gen)AI in chemistry. The afternoon sessions will cover how other chemistry departments are using AI (through invited presentations) and allow time for group discussion on the use of AI in education (chemistry and beyond).  \n\n\n\nThe workshop has limited spaces and due to the potential interest across all chemistry departments in the UK\, we have set up an application process to ensure all chemistry departments have the opportunity to send a representative. \n\n\n\nApplication Process:\n\n\n\n\nApplications are open to all interested individuals involved in chemistry education.\n\n\n\nThere will be the opportunity to submit an abstract\, alongside the application\, for those who would like to present how their department is using AI in chemistry teaching. Presentation time approx. 10 mins depending on numbers wishing to present. \n\n\n\nApplication deadline is has been extended til Friday 6th June 2025.\n\n\n\nThe expectation is that all universities will be guaranteed at least one place at the workshop (space permitting). \n\n\n\nApplication outcomes disseminated in mid-June\, along with confirmations to those selected to present. A payment link will be sent to those whose attendance is confirmed. Payment is required to secure your place. If payment is not received by 30th June\, the place may be offered to another applicant.\n\n\n\nCancellation policy – If you are no longer able to attend after confirmation\, please notify us as soon as possible so your place can be offered to another department.\n\n\n\nShould space become available\, those universities selected to present\, will have the first opportunity for an additional representative to attend.\n\n\n\nRemaining places will be allocated randomly.\n\n\n\n\nContact details:\n\n\n\nFor questions related to this event please contact the AIchemy project management team at info@aichemy.ac.uk.We are delighted to welcome you to the first talks in the AIchemy Hub’s monthly webinar series. \n\n\n\n\n\nThe Organising Committee:\n\n\n\n\n\n\n\nAlchemy HubDepartment of Chemistry (Imperial)Dr Ben Alston (University of Liverpool) Dr Chris Mellor (Imperial) Caroline Woods (University of Liverpool)Aysel Sarzosa (Imperial) Dr Benji Fenech Salerno Dr Rebecca L. Jones  Dr Giuseppe Mallia  Dr Ravi Singh 
URL:https://aichemy.ac.uk/event/genai-in-chemistry-education-workshop/
CATEGORIES:Workshop
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20250618T130000
DTEND;TZID=UTC:20250618T140000
DTSTAMP:20260412T114949
CREATED:20250611T154323Z
LAST-MODIFIED:20250619T151012Z
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SUMMARY:AIchemy Frontier Fund Launch Webinar
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE18 June\, 2025 TIME13:00 – 13:30 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube link below to watch the webinar. \n\n\n\n\nFrontier Fund Launch Webinar \n\n\n\n\n\n\n\n\nJoin us for the Launch Webinar of Our New Funding Call \n\n\n\nWe’re excited to invite you to a webinar introducing our latest funding opportunity. This session will provide a comprehensive overview of the call\, including key details on eligibility\, application criteria\, timelines\, and the support available. \n\n\n\nWhether you’re considering applying or simply want to learn more\, this is your opportunity to hear directly from the team\, ask questions\, and get the information you need to get started. \n\n\n\nAll relevant information about the funding call will be covered during the session \n\n\n\n\n\nSpeakers\n\n\n\n\n\nKim Jelfs AIchemy Hub Co-Director\n\n\n\n\n\nAndy Cooper AIchemy Hub Co-Director
URL:https://aichemy.ac.uk/event/aichemy-frontier-fund-launch-webinar/
CATEGORIES:Webinar
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20250521T183000
DTEND;TZID=UTC:20250521T210000
DTSTAMP:20260412T114949
CREATED:20250415T103304Z
LAST-MODIFIED:20250605T152137Z
UID:3316-1747852200-1747861200@aichemy.ac.uk
SUMMARY:Pint of Science @ Liverpool
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE21 May\, 2025 TIME1830 – 21:00 COST£5 \n\n\n\nSOLD OUT\n\n\n\nREAD THE HIGHLIGHTS BLOG\n\n\n\n\n\n\nEVENT LOCATION\n\n\n\n\nFrederiks32 Hope Street\,\nLiverpool L1 9BX \n\n\n\n\n\n\n\n\n\n\n\n\nJoin us for a night where artificial intelligence meets actual intelligence – yours\, after a pint or two. You’ve heard of AI and GPT – now meet the scientists using it to change the world. Discover how AI is revolutionising chemistry\, engineering\, and even the nuclear industry. Come for the cutting-edge science\, stay for the cold pints and curious conversations.
URL:https://aichemy.ac.uk/event/pint-of-science-liverpool/
CATEGORIES:Webinar
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20250521T150000
DTEND;TZID=UTC:20250521T160000
DTSTAMP:20260412T114949
CREATED:20250315T073308Z
LAST-MODIFIED:20250731T134822Z
UID:2963-1747839600-1747843200@aichemy.ac.uk
SUMMARY:AIchemy’s Monthly Webinar Series – May 2025
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE21 May\, 2025 TIME15:00 – 16:00 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube links below to watch each session. \n\n\n\n\nApproximate Bayesian Inference for Spectroscopy with Varying Pure Component Signals Development of ML methods for reaction optimization and prediction \n\n\n\n\n\n\n\n\nWe are delighted to welcome you to our AIchemy Hub’s monthly webinar series. \n\n\n\nThis month’s talks: \n\n\n\nJames Odgers – Approximate Bayesian Inference for Spectroscopy with Varying Pure Component Signals \n\n\n\nSpectroscopy is a widely applied technique for monitoring chemical processes and the physics underpinning the technique is well understood. However\, when making quantitative predictions the physical basis for spectroscopy is typically discarded due to complex effects of the environment on the observed spectral signals. In this work we present a non-parametric Bayesian approach to model the effects of changing conditions\, allowing an interpretable\,  physics informed model to be applied in more challenging situations.  \n\n\n\nProf. Abigail Doyle – Development of ML methods for reaction optimization and prediction \n\n\n\nMachine learning (ML)\, the development and study of computer algorithms that learn from data\, is increasingly important across a wide array of applications\, from virtual personal assistants to social media and product recommendation systems. ML methods have also driven key developments in the natural sciences: virtual screening of drug-like molecules for medical applications\, rapid prediction of physical data\, and computer-aided synthesis planning have all been facilitated by ML. The development of ML tools for synthetic methodology development and catalysis could enable chemists to make data-efficient choices and learn from that data in the course of reaction prediction\, reaction condition optimization\, and mechanistic interrogation. This lecture will describe my group’s efforts to develop and apply open-source data science tools to numerous aspects of synthetic methodology development\, including substrate scope design\, ligand discovery\, reaction optimization and mechanistic elucidation. \n\n\n\nFollowing the presentations\, there will be time for questions from the audience.We look forward to having you attend the event! \n\n\n\n\n\nSpeakers\n\n\n\n\n\nJames OdgersPhD Student\n\n\n\n\n\nAbigail DoyleProfessor of Chemistry\n\n\n\n\n\nKeith Butler – Webinar Chair Associate Professor in Computational Materials Chemistry
URL:https://aichemy.ac.uk/event/aichemys-monthly-webinar-series-may-2025/
CATEGORIES:Webinar
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20250423T140000
DTEND;TZID=UTC:20250423T150000
DTSTAMP:20260412T114949
CREATED:20250315T073147Z
LAST-MODIFIED:20250603T161822Z
UID:2958-1745416800-1745420400@aichemy.ac.uk
SUMMARY:AIchemy’s Monthly Webinar Series – April 2025
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE23 April\, 2025 TIME14:00 – 15:00 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube links below to watch each session. \n\n\n\n\nEfficient Data Collection for Efficient Decision Making in Process Development  Don’t throw your data away! Gaining meaningful insights from high-throughput chemistry \n\n\n\n\n\n\n\n\nWe are delighted to welcome you to our AIchemy Hub’s monthly webinar series.  \n\n\n\nThis month’s talks: \n\n\n\nLinden Schrecker – Efficient Data Collection for Efficient Decision Making in Process Development  \n\n\n\nReaction data is important to collect not only for theoretically understanding chemistry better\, but also for sustainably mass-producing chemicals for medicine\, agriculture\, and society in general. Chemistry has been progressing towards more data driven and modelling-based approaches\, however in many areas the availability of chemical reaction data is a limiting factor. The development of automated transient flow methods provides an efficient tool by which reaction data can be collected to accelerate our understanding of chemical reactions. \n\n\n\nOver the past decade\, transient flow has been primarily applied to the collection of time-series reaction data and investigation of the effect of reaction temperature. In our work\, we have extended the parameter space which can be investigated further studying the effects of time\, temperature\, reactant stoichiometry\, substituent\, and solvent. Versatile application of these efficient labour-saving techniques to kinetics\, selectivity\, and solvent effects have provided not only academic interest\, but also robust methods for improving sustainability in chemical industry. This improved data collection can be utilized to de-risk decision making in process development. \n\n\n\n\n\n\n\nIn this presentation\, transient flow as a technique will be discussed as a tool for efficiently building understanding of chemical reactions. The insights gained from novel transient flow methods into academic and industrial processes ranging from simple homogenous reactions to heterogeneously catalysed reactions will be presented. Optimal automated workflows for collection and utilization of transient flow data will be discussed\, focusing on applications to kinetics\, selectivity\, and solvent replacement for accelerating process development through machine learning models as utilized within SOLVE. SOLVE is a spin-out from Imperial College London focusing on making chemical processes more efficient through autonomous high-throughput reaction data collection to construct AI reaction space models. SOLVE currently serves clients across the agrochemical\, pharmaceutical\, and fine chemical space \n\n\n\nNessa Carson – Don’t throw your data away! Gaining meaningful insights from high-throughput chemistry \n\n\n\nWith the power of automation\, chemists are enabled to run rapid experimentation and concomitantly generate large amounts of valuable data. However\, without generating these data sensibly for reuse\, a proportion of the insights and value that should be inherent to high-throughput experimentation (HTE) is thrown away. Additionally\, chemists nearly always underestimate how often and in how many ways even the most unremarkable automation data will be reused\, if they become accessible.Through software automation and user-friendly integrations\, we can allow HTE to realize its full impact and foster insight-driven research to unlock new opportunities in chemistry. This work is not “magic”\, but requires user-friendly systems that enhance rather than waste the time of the lab users running them.This talk will explore practical strategies for harnessing the valuable information from lab automation to empower scientists to easily access\, interpret\, and reuse the data generated from HTE \n\n\n\nFollowing the presentations\, there will be time for questions from the audience. \n\n\n\nWe look forward to having you attend the event! \n\n\n\n\n\nSpeakers\n\n\n\n\n\nLinden SchreckerFounder and CEO\, SOLVE Chemistry\n\n\n\n\n\nNessa CarsonDigital Champion for Pharmaceutical Sciences\, AstraZeneca\n\n\n\n\n\nAlex Ganose – Webinar Chair Senior Lecturer\, Imperial
URL:https://aichemy.ac.uk/event/aichemys-monthly-webinar-series-april-2025/
CATEGORIES:Webinar
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20250319T140000
DTEND;TZID=UTC:20250319T150000
DTSTAMP:20260412T114949
CREATED:20250129T152853Z
LAST-MODIFIED:20250603T152338Z
UID:3056-1742392800-1742396400@aichemy.ac.uk
SUMMARY:AIchemy’s Monthly Webinar Series – March 2025
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE19 March\, 2025 TIME14:00 – 15:00 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube links below to watch each session. \n\n\n\n\nHigh-throughput robotic chemical titration using computer vision Teaching Language Models to SpeChemistry: From Design to Synthesis \n\n\n\n\n\n\n\n\nWe are delighted to welcome you to our AIchemy Hub’s monthly webinar series.  \n\n\n\nThis month’s talks: \n\n\n\nYuan Li – High-throughput robotic chemical titration using computer vision. \n\n\n\nA high-throughput (HTE) robotic titration workstation was developed using a commercial liquid handling robot (Opentrons OT-2) and computer vision-based analysis. While designed for multiple titration applications\, hydrogen peroxide(H2O2) determination serves as the most elaborate and well-characterized demonstration of its capabilities. To monitor the colour change(from colourless to pale pink)\, a webcam was installed on the OT-2 pipette mount\, capturing real-time titration progress. Image analysis was enhanced through VGG-augmented UNet  for segmentation and the CIELab colour model \, ensuring robust and reproducible detection of subtle colour changes. The sensitivity test of the computer vision-aided colour analysis was strongly correlated to UV-Vis spectroscopy (R2 = 0.9996)\, with a good linear dynamic range at low concentrations. The analytical accuracy of this workstation was ± 11.9% in a 95% confidence interval and its corresponding absolute concentration difference was only 0.50 mM. To validate its real-world applicability\, this workstation was first deployed to monitor the photoproduction of H2O2 over a conjugated polymer photocatalyst\, DE7.  In addition to performing redox titrations\, we demonstrated that the workstation can also be used for acid-base titration and complexometric titration\, capturing a diverse range of colour changes too.   \n\n\n\nProf. Philippe Schwaller – Teaching Language Models to Speak Chemistry: From Design to Synthesis \n\n\n\nArtificial Intelligence is transforming how we approach chemical research and synthesis. By teaching language models to understand and generate the language of chemistry\, we have developed complementary AI systems that bridge the gap between computational design and experimental reality. Our large language model system\, ChemCrow\, represents one of the first demonstrations of an AI system directly controlling robotic synthesis platforms\, successfully executing the synthesis of compounds including organocatalysts and chromophores. Complementing this\, our small language model system\, Saturn\, currently the most sample-efficient molecular design algorithm\, enables precise molecular generation with built-in synthesizability constraints. Saturn’s innovations include direct optimization against retrosynthetic predictions and integration of building block availability\, ensuring that generated molecules are practically accessible. Our work demonstrates how different scales of language models can work together to transform chemical research\, from initial molecular design through to physical synthesis\, potentially revolutionizing drug discovery\, catalysis\, and materials development. \n\n\n\nFollowing the presentations\, there will be time for questions from the audience. \n\n\n\n\n\nSpeakers\n\n\n\n\n\nYuan LiPhD student\n\n\n\n\n\nPhilippe SchwallerAssistant Professor \n\n\n\n\n\nGabriella Pizzuto – Webinar Chair Lecturer (Assistant Professor)
URL:https://aichemy.ac.uk/event/aichemys-monthly-webinar-series-march-2025/
CATEGORIES:Webinar
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20250317T093000
DTEND;TZID=UTC:20250317T170000
DTSTAMP:20260412T114949
CREATED:20241204T141505Z
LAST-MODIFIED:20251113T153654Z
UID:2622-1742203800-1742230800@aichemy.ac.uk
SUMMARY:AIchemy Inaugural Annual Conference - March 2025
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE17 March\, 2025 TIME09:30 – 17:00 COST£25 \n\n\n\nREGISTRATION CLOSED\n\n\n\nREAD THE EVENT BLOG\n\n\n\n\n\n\nEVENT LOCATION\n\n\n\n\nMolecular Sciences Research Hub\, Imperial\, White City Campus82 Wood Lane\, London W12 0BZ \n\n\n\n\n\n\n\n\nOur inaugural conference aims to bring together experts across different scientific disciplines to explore and discuss the challenges and opportunities for AI in Chemistry. The conference will have short talks and panel discussions covering four key themes:  \n\n\n\n\nOptimisation\n\n\n\nGenerative AI / Large Language Models\n\n\n\nHuman in the Loop / Robotics\n\n\n\nAI tools for Chemistry\n\n\n\n\nWhy Attend?\n\n\n\n\nGain insights from leading experts in AI and Chemistry\n\n\n\nEngage in thought-provoking discussions\n\n\n\nNetwork with peers\, researchers\, and industry professionals\n\n\n\nPresent your research through poster presentations\n\n\n\nEnjoy a full day of learning\, collaboration\, and innovation\n\n\n\n\nRegistration & Tickets\n\n\n\nWe aim to make this event accessible to all. Tickets are available at a low price of £25\, covering the full day of talks\, panel discussions\, networking opportunities\, and refreshments. \n\n\n\nAgenda\n\n\n\n\n9:30 – 10:00Registration + Coffee10:00 – 10:15Introductions10:15 – 11:15Optimisation talks and panel discussion11:15 – 11:45Coffee break + networking11:45 – 12:45Generative AI / LLM talks and panel discussion12:45 – 13:45Lunch and networking13:45 – 14:45Human in the Loop / Robotics talks and panel discussion14:45 – 15:15Coffee break + networking15:15 – 16:15AI Tools for Chemistry talks and panel discussion16:15 – 16:45Responsible AI session16:45 – 17:00Wrap up + End17:00 – 18:00Networking Drinks\n\n\n\n\nJoin us for a day of AI innovation\, networking\, and inspiring talks by top experts in the field! \n\n\n\n\n\nSpeakers\n\n\n\n\nAndrew Fowler\, Senior Researcher\, Microsoft Research\n\n\n\nGabriella Pizzuto\, Lecturer (Assistant Professor) in Robotics and Chemistry Automation\, University of Liverpool.\n\n\n\nGerit Brandenburg\, Head of Digital Chemistry\, Merck Group\n\n\n\nJames Gin-Pollock\, Co-Founder & CTO\, Orbital Materials\n\n\n\nJeyan Thiyagalingam\, Head of AI for Science – Scientific Computing Department\, Rutherford Appleton Laboratory\, Science and Technology Facilities Council (STFC-RAL)\n\n\n\nLuis Figueredo\, Assistant Professor\, School of Computer Science\, University of Nottingham\n\n\n\nKenji Takeda\, Director of Research Incubations\, Microsoft Research\n\n\n\nKevin Jablonka\, Principal Investigator\, Helmholtz Institute for Polymers in Energy Applications Jena\n\n\n\nRichard Bourne\, Professor of Digital Chemical Engineering\, University of Leeds\n\n\n\nRob Palgrave\, Professor of Inorganic and Materials Chemistry\, University College London\n\n\n\nRuth Misener\, Professor in the Computational Optimisation\, Imperial College London\n\n\n\nSam Cooper\, Reader (Associate professor) in Machine Learning for Materials Design\, Imperial College London\n\n\n\nSophia Yaliraki\, Professor of Theoretical Chemistry\, Imperial College London\n\n\n\nYulan He\, Professor at the Department of Informatics\, King’s College London\n\n\n\n\nPoster presentations \n\n\n\nAbstracts are welcome for poster presentations\, these should include the title\, author names and affiliations\, and a description of the research you wish to present – abstracts should be no more than one page of A4 in length. Please mark on your registration form if you wish to present a poster and submit your abstract to info@aichemy.ac.uk by Friday 28 February 2025. You will be notified if your poster has been accepted
URL:https://aichemy.ac.uk/event/aichemy-annual-conference/
LOCATION:Molecular Sciences Research Hub\, 82 Wood Lane\, London\, London\, W12 0BZ\, United Kingdom
CATEGORIES:Conference
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20250219T140000
DTEND;TZID=UTC:20250219T150000
DTSTAMP:20260412T114949
CREATED:20241122T151601Z
LAST-MODIFIED:20250603T133054Z
UID:2329-1739973600-1739977200@aichemy.ac.uk
SUMMARY:AIchemy’s Monthly Webinar Series – February 2025
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE19 February\, 2025 TIME14:00 – 15:00 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube links below to watch each session. \n\n\n\n\nData-driven Materials Discovery Machine Learning Potentials: Beyond Potential Energy \n\n\n\n\n\n\n\n\nWe are delighted to welcome you to our AIchemy Hub’s monthly webinar series. \n\n\n\nThis month’s talks: \n\n\n\nDr. Fadwa El Mellouhi – Data-driven Materials Discovery \n\n\n\nThe webinar focuses on the prospects of Data-driven approaches in accelerating materials discovery. It is motivated by the upsurge of machine learning (ML) applications\, big data and the adoption of computer science tools in materials science. Fadwa will give an overview of the latest advances in this field with focus on advances made in the last few years applied to energy and environmental materials. Fadwa will show how the combination of high throughput density functional theory (DFT) calculation with machine learning can be useful to perform a systematic analysis of the structure-to- property relation enabling to explore different classes of materials. Fadwa will highlight how the approach offers an interesting guideline to engineer novel materials for light absorption\, green hydrogen production and CO2 reduction while enabling to reduce the huge space of experimental trial and error. \n\n\n\nRoss Urqurhart – Machine Learning Potentials: Beyond Potential Energy \n\n\n\nMachine learning potentials (MLPs) represent a transformative approach in computational chemistry\, combining the efficiency of molecular dynamics with the precision of quantum mechanical methods like density functional theory. While traditionally employed for predicting potential energy surfaces\, MLPs have the potential to go far beyond. In this talk\, I will explore how MLPs can be adapted to predict complex properties such as pKa values and reaction pathways\, highlighting their versatility in addressing challenges beyond conventional energy predictions. \n\n\n\nFollowing the presentations\, there will be time for questions from the audience. \n\n\n\nWe look forward to having you attend the event! \n\n\n\n\n\nSpeakers\n\n\n\n\n\nFadwa El MellouhiSenior Scientist\n\n\n\n\n\nRoss UrqurhartResearch Postgraduate\n\n\n\n\n\nKeith Butler – Webinar ChairAssociate Professor in Computational Materials Chemistry
URL:https://aichemy.ac.uk/event/aichemys-monthly-webinar-series-february-2025/
CATEGORIES:Webinar
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DTSTART;TZID=UTC:20250122T150000
DTEND;TZID=UTC:20250122T160000
DTSTAMP:20260412T114949
CREATED:20241122T150721Z
LAST-MODIFIED:20251113T153521Z
UID:2319-1737558000-1737561600@aichemy.ac.uk
SUMMARY:AIchemy’s Monthly Webinar Series – January 2025
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE22 January\, 2025 TIME15:00 – 16:00 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube links below to watch each session. \n\n\n\n\nSo\, you want to build a self-driving lab? \n\n\n\n\n\n\n\n\nWe are delighted to welcome you to our AIchemy Hub’s monthly webinar series.  \n\n\n\nThis month’s talks: \n\n\n\nDr. Sterling Baird – So\, you want to build a self-driving lab? \n\n\n\nThe scientific community has been exploring how to utilize AI and automation to create “self-driving” (i.e.\, autonomous) scientific laboratories with the goal of accelerating the rate of scientific discovery (i.e.\, new materials and new phenomena). Like peering over the edge of a high-dive\, getting into the space of self-driving labs\, or even AI and automation in general\, can be daunting. Recently\, self-driving labs for chemistry and materials science have led to accelerated scientific discoveries related to climate change\, energy\, and medicine.  Each of these labs are usually built over the course of several years by interdisciplinary teams\, requiring capital in the millions. Of the reported self-driving labs\, many have only ever initiated a single “glory flight” campaign. Many naturally find themselves asking questions such as the following. What exactly is a self-driving lab? Where do I start? What are the benefits and risks? While the answers are highly dependent on circumstance and project visions\, we provide perspectives on the hardware\, software\, personnel\, and other requirements necessary to be sustainably successful in this space. This will cover topics such as robotics\, computer vision\, machine learning\, workflow orchestration\, and “frugal twins”. He will also describe the training efforts within the Acceleration Consortium\, intended to reduce the barrier-to-entry for and de-risk the adoption of self-driving labs through a range of online microcourses and in-person training experiences. \n\n\n\nDr. Austin Mroz – Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Consideration \n\n\n\nMulti fidelity Bayesian optimization (MFBO) leverages experimental and or computational data of varying quality and resource cost to optimize towards desired maxima cost effectively. This approach is particularly attractive for chemical discovery due to its ability to integrate multiple information streams. Here\, we investigate the application of MFBO to accelerate the identification of promising molecules and materials. We specifically explore the conditions under which lower fidelity data can enhance performance compared to single-fidelity problem formulations. We then discuss the utility and accessibility of this powerful optimisation framework and introduce a web application to guide users through implementing MFBO in their workflows. \n\n\n\nFollowing the presentations\, there will be time for questions from the audience. \n\n\n\n\n\nSpeakers\n\n\n\n\n\n Sterling BairdDirector\, Training and Programs\n\n\n\n\n\nAustin Mroz Postdoctoral Fellow\n\n\n\n\n\nKeith Butler – Webinar Chair Associate Professor in Computational Materials Chemistry
URL:https://aichemy.ac.uk/event/aichemys-monthly-webinar-series-january-2025/
CATEGORIES:Webinar
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BEGIN:VEVENT
DTSTART;TZID=UTC:20241211T140000
DTEND;TZID=UTC:20241211T150000
DTSTAMP:20260412T114949
CREATED:20241122T144151Z
LAST-MODIFIED:20251113T153531Z
UID:2310-1733925600-1733929200@aichemy.ac.uk
SUMMARY:AIchemy’s Monthly Webinar Series – December 2024
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE11 December\, 2024 TIME14:00 – 15:00 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube links below to watch each session. \n\n\n\n\nMachine Learning hits the Lab: Experiment Planning with Bayesian (Co-)Pilots  Analysing Small Angle X-Ray Scattering Data with Neural Network Accelerated Monte Carlo Sampling \n\n\n\n\n\n\n\n\nWe are delighted to welcome you to our AIchemy Hub’s monthly webinar series. \n\n\n\nThis month’s talks: \n\n\n\nProf. Felix Strieth-Kalthoff – Machine Learning hits the Lab: Experiment Planning with Bayesian (Co-)PilotsProf. Felix’s talk will discuss his recent efforts to integrate Bayesian ML tools into experimental laboratory workflows with a focus on data limitations by enhancing ML with expert knowledge to improve decision making. Using examples from synthetic chemistry and conjugated organic materials discovery. He will highlight the opportunities and challenges in ML to support lab-based decisions.   Kelvin Wong – Analysing Small Angle X-Ray Scattering Data with Neural Network Accelerated Monte Carlo SamplingKelvin will present a method for analysing Small Angle X-Ray Scattering (SAXS) curves using Markov Chain Monte Carlo (MCMC) sampling combined with an artificial neural network (ANN) surrogate model. The method reduces the sampling and analysis time\, paving the way for real-time feedback and application in autonomous\, closed-loop laboratories. Following the presentations\, there will be time for questions from the audience. \n\n\n\n\n\nSpeakers\n\n\n\n\n\nFelix Strieth-KalthoffProfessor of Digital Chemistry\n\n\n\n\n\nKelvin WongDoctoral Researcher\n\n\n\n\n\nJohn Ward – Webinar Chair Senior Lecturer
URL:https://aichemy.ac.uk/event/aichemys-monthly-webinar-series-dec/
CATEGORIES:Webinar
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BEGIN:VEVENT
DTSTART;TZID=UTC:20241120T130000
DTEND;TZID=UTC:20241120T140000
DTSTAMP:20260412T114949
CREATED:20241104T150336Z
LAST-MODIFIED:20251113T153540Z
UID:2128-1732107600-1732111200@aichemy.ac.uk
SUMMARY:AIchemy’s Monthly Webinar Series - November 2024
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE20 November\, 2024 TIME13:00 – 14:00 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube links below to watch each session. \n\n\n\n\nSelf-Optimising Approaches for Flow Synthesis HypBO: Accelerating Black-Box Scientific Experiments Using Experts’ Hypotheses \n\n\n\n\n\n\n\n\nWe are delighted to welcome you to the next session of our AIchemy Hub’s monthly webinar series. \n\n\n\nThis month’s talks: \n\n\n\nDr. Adam Clayton – Self-Optimising Approaches for Flow Synthesis \n\n\n\nDr Adam Clayton’s talk will cover how machine learning and adaptive algorithms like the Adaptive Latent Bayesian Optimiser (AlaBO) can streamline the optimisation of complex\, multistep chemical reactions\, improving efficiency in flow chemistry. He will introduce a new (AlaBO) algorithm\, designed to enhance the development of mixed variable catalytic reactions. \n\n\n\nAbdoulatif Cisse – HypBO: Accelerating Black-Box Scientific Experiments Using Experts’ Hypotheses \n\n\n\nAbdoulatif Cisse’s talk will explore how expert human hypotheses can be integrated with Bayesian optimisation to quickly navigate large\, unexplored scientific search spaces\, particularly in fields like materials discovery. Learn how this method improves the efficiency of search processes\, achieving faster and more accurate results in complex experiments. \n\n\n\nFollowing the presentations\, there will be time for questions from the audience. \n\n\n\n\n\nSpeakers\n\n\n\n\n\nDr. Adam Clayton Associate Professor\n\n\n\n\n\nAbdoulatif Cisse Research Postgraduate\n\n\n\n\n\nTahereh Nematiaram –  Webinar Chair Strathclyde Chancellor’s Fellow
URL:https://aichemy.ac.uk/event/aichemys-monthly-webinar-series-nov/
CATEGORIES:Webinar
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DTSTART;TZID=UTC:20241023T140000
DTEND;TZID=UTC:20241023T150000
DTSTAMP:20260412T114949
CREATED:20240926T104747Z
LAST-MODIFIED:20250929T102514Z
UID:1842-1729692000-1729695600@aichemy.ac.uk
SUMMARY:AIchemy's Inaugural Monthly Webinar
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE23 October\, 2024 TIME14:00 – 15:00 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube links below to watch each session. \n\n\n\n\nAutomation and Flow: Opportunities for Supramolecular Chemists Streamlining the Discovery of Porous Organic Cages \n\n\n\n\n\n\n\n\nWe are delighted to welcome you to the first talks in the AIchemy Hub’s monthly webinar series. \n\n\n\nThis month’s talks:Prof. Anna Slater – University of LiverpoolTalk Title: Automation and Flow: Opportunities for Supramolecular Chemists  \n\n\n\nProfessor Anna Slater will explore how continuous flow chemistry and automation can drive advancements in supramolecular chemistry and materials science. The talk will demonstrate how expertise in organic chemistry and non-covalent interactions can be used to fine-tune self-assembled materials for cutting-edge applications. Ideal for flow chemists\, materials scientists\, and anyone interested in the future of material discovery. \n\n\n\nAnnabel Basford – Imperial College LondonTalk Title: Streamlining the discovery of porous organic cages \n\n\n\nAnnabel Basford will present a streamlined hybrid workflow that combines low-cost automated high-throughput experimentation\, automated data analysis for turbidity using computer vision\, ¹H NMR spectroscopy for conversion\, and mass spectrometry for topology identification\, complemented with high-throughput computational modelling of cage structures and to predict shape-persistence. This is combined into a cage database analysis tool – cagey – to accelerate the discovery process of one particular subclass of molecular organic materials\, porous organic cages. This work highlights the advantages of combining these approaches for large-scale data curation towards an accessible data-driven materials discovery approach.Following the presentations\, there will be time for questions from the audience. \n\n\n\n\n\nSpeakers\n\n\n\n\n\nProf. Anna Slater Professor of Chemistry\n\n\n\n\n\nAnnabel Basford Research Postgraduate\n\n\n\n\n\nBecky Greenaway – Webinar Chair Senior Lecturer
URL:https://aichemy.ac.uk/event/aichemys-monthly-webinar-series/
CATEGORIES:Webinar
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BEGIN:VEVENT
DTSTART;TZID=UTC:20250905T120000
DTEND;TZID=UTC:20250905T120000
DTSTAMP:20260412T114949
CREATED:20240809T084959Z
LAST-MODIFIED:20251113T153552Z
UID:1537-1757073600-1757073600@aichemy.ac.uk
SUMMARY:AIchemy Digital Launch Event
DESCRIPTION:KEY DETAILS\n\n\n\n\nDATE5 September\, 2024 TIME11:00 – 12:30 COSTFree \n\n\n\nREGISTRATION CLOSED\n\n\n\n\n\n\nRECORDINGSClick the YouTube links below to watch each session. \n\n\n\n\nIntroduction to AIchemy Hub Forerunner Projects AIchemy Hub Activities ECR Committee Funding Opportunities Industry Engagement \n\n\n\n\n\n\n\n\nJoin us for the digital launch of AIchemy (AI for Chemistry Hub) via MS Teams Webinar.Hear from our Hub’s co-Directors\, Prof Kim Jelfs (Imperial College) and Prof Andy Cooper (University of Liverpool)\, along with other members of the Leadership Team.During this event\, you will: \n\n\n\n\nGain insights into AIchemy’s vision and objectives\n\n\n\nDiscover our research priorities\n\n\n\nHear about the Hub’s activities and events\n\n\n\nFind out about funding opportunities\n\n\n\n\nYou will also have the opportunity to contribute your suggestions on various aspects of the Hub\, helping shape our future programme of activities. \n\n\n\n\n\nSpeakers\n\n\n\n\n\nKim Jelfs AIchemy Hub Co-Director\n\n\n\nChris Mellor AIchemy Hub Co-Manager\n\n\n\n\n\nAndy Cooper AIchemy Hub Co-Director\n\n\n\nBen Alston  AIchemy Hub Co-Manager\n\n\n\n\n\nGraeme Day  Forerunner Project 2 Lead\n\n\n\n\n\nJacqui Coles  Forerunner Project 3 Lead
URL:https://aichemy.ac.uk/event/aichemy-digital-launch-event/
CATEGORIES:Webinar
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