Agentic AI Symposium – aichemy

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Don’t miss our one day event on Agentic AI!
📅 26th November
📍 Liverpool

Spaces are going fast — secure your spot today! 👇
🔗 aichemy.ac.uk/event/agenti...

#AgenticAI #AIinChemistry #ChemicalDiscovery #AIchemyHub #FutureOfScience

Congrats to Sara Tanovic (@ox.ac.uk), winner of the poster prize at the 8th RSC-CICAG / RSC-BMCS AI in Chemistry meeting with her poster “How much chemistry can retrosynthesis models learn?” 🎉
Exciting work at the intersection of AI + chemistry!

#AIinChemistry #DigitalDiscovery

🤖✨ Agentic AI in Chemistry Symposium

Join us for a one-day deep dive into the future of AI in Chemistry, with a special focus on Agentic AI.

📅 26th November | 📍 Liverpool

⚡ Absolutely not to be missed!
🔗 buff.ly/FdkCc9c

#AgenticAI #AIinChemistry #LLMs #ChemicalDiscovery

📢 Don’t forget to sign up!

Our Monthly Webinar Series continues on 17th September, 2–3pm

🎙️ Speakers:
Rafael Gómez-Bombarelli (MIT)
Yushu Han (University of Liverpool)

An unmissable session at the cutting edge of AI and chemistry.

👉 Register now: buff.ly/oYOCFnp

#AIchemyHub #AIinChemistry

Agentic AI Symposium – aichemy 26 NOVEMBER, 2025

🤖✨ Event Announcement

Join us for a one-day deep dive into the future of AI in Chemistry, with a special focus on Agentic AI.

📅 26th November | 📍 Liverpool

⚡ Absolutely not to be missed!
🔗 buff.ly/gzoVsFH

#AgenticAI #AIinChemistry #LLMs #ChemicalDiscovery #AIchemyHub #FutureOfScience

🤖⚗️ Powering Green Chemistry with AI Innovation

AI is transforming sustainable science. Which AI-driven approach will have the greatest impact on green chemistry in the next decade?

Vote & share your thoughts in the comments!

#SCNOW #AIinChemistry #Greenchemistry

Thrilled to welcome Dr Xin Hong (Zhejiang University) as a new Associate Editor for #DigitalDiscovery! 🎉
His work at the intersection of AI + organic synthesis is shaping the future of chemistry.
🧪Read more: blogs.rsc.org/dd/2025/05/2...

#ChemTwitter #AIinChemistry #SyntheticChemistry

Day 4 of the AIChemist-CECAM @cecamevents.bsky.social has started! @micheleceriotti.bsky.social of @materials-epfl.bsky.social gives an overview of ML-based surrogate models for studying behaviour of materials in realistic conditions with uncompromising accuracy.

#MachineLearning #AIinChemistry

Damien Laage of ENS-PSL shared his fascinating insights into the use of deep potential molecular simulations using NNs trained on high-quality QM data to explore chemical reactivity in solution and at interfaces with us during today's morning session.

#MachineLearning #AIinChemistry

Transformer-Based Chemical Search Finds Functional Analogues Beyond Structural Similarity

A novel chemical search using prompt engineering identifies structurally distinct yet functionally similar molecules, advancing drug discovery methods. #aiinchemistry

Chemical Language Models Improve Similarity Search With SMILES Variations

Using alternative SMILES canonicalizations, CheSS leverages ChemBERTa embeddings to find structurally distinct but functionally similar molecules. #aiinchemistry

Supplementary Figures for Transformer-Based Chemical Similarity Search

Supplementary figures provide visual insights into CheSS search behavior, illustrating molecular similarity metrics across different canonicalization methods. #aiinchemistry

Chemical Semantic Search Uses Language Models for Molecular Similarity

CheSS leverages ChemBERTa and SMILES variations to identify molecular similarities beyond structure, improving chemical search accuracy and efficiency. #aiinchemistry

SMILES Variations Influence Chemical Search Behavior and Functional Discovery

Tokenization differences in CheSS searches affect molecular embeddings, revealing nuanced relationships and enhancing chemical similarity searches. #aiinchemistry

Alternative Canonicalizations Expand Chemical Similarity Search Capabilities

Varying SMILES canonicalization in CheSS searches enhances molecular diversity, revealing structurally distinct but functionally relevant compounds. #aiinchemistry

Conclusion and Future Directions for Transformer-Based Chemical Search

CheSS enables chemical similarity searches beyond structural constraints, aiding in drug repurposing and the discovery of novel functional compounds. #aiinchemistry

Call for Submissions - Call for Submissions We cordially invite submissions for the AI4X 2025 conference, concerning all applications of artificial intelligence to natural science and finance. We welcome applications for bo...

Come to Singapore to listen to these amazing talks!

📅 Dates: 8–11 July 2025
📍 Location: Singapore
🔗 Submit your abstract: ai4x.cc/submission/

#AI4X #AI #Chemistry #Innovation #AIinChemistry #DrugDiscovery #MaterialsScience #ScientificAdvancement

Photomechanical Crystals as Light-Activated Organic Soft Microrobots In the field of materials science, dynamic molecular crystals have attracted significant attention as a novel class of energy-transducing materials. However, their development into becoming fully func...

Soft robotics! This paper is worth a read! #AIinChemistry #ChemSky
pubs.acs.org/doi/10.1021/...

Great talk by Anthe Janssen @led3hub.bsky.social at the #AIinChemistry Symposium. He talked about his group's research into using AI to rethink drug discovery. Insights into synthesizability scores and 3D structures for better predictions.
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...