Minggao Feng

We're pleased to share this preprint on @chemrxiv.org

Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State

40+ million predicted crystal structures + accurate ML potentials for organic molecular crystals

chemrxiv.org/doi/full/10....

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"A mobile robotic process chemist", just published in @digital-discovery.rsc.org pubs.rsc.org/en/content/a... Video shows 3 back-to-back autonomous reaction cycles (make product, analyse product (HPLC-MS), isolate solid product, clean reactor, check reactor is clean, loop) over 20 h. Reactor = 1 L

Our new paper in @digital-discovery.rsc.org: “Can We Automate Scientific Reasoning in Closed Loop Experiments using Large Language Models? pubs.rsc.org/en/content/a.... #LLMs #AI For LinkedIn summary of preprint see: www.linkedin.com/posts/fanli_...

Bluesky Map Interactive map of 3 million Bluesky users, visualised by their follower pattern.

Two near spikes, I'd say they are just polymorphs that can transform into each other.
bluesky-map.theo.io

Border researcher confirmed😅

Please repost if you’re in the area of #AI or #chemistry. Funded by EPSRC. #chemsky

Postdoctoral Research Associate in AI/Ml-Driven Chemical Discovery - Grade 7 at University of Liverpool An academic position as a Postdoctoral Research Associate in AI/Ml-Driven Chemical Discovery - Grade 7 is being advertised on jobs.ac.uk. Click now to find more details and explore additional academic...

www.jobs.ac.uk/job/DQI473/p...

Just out on ChemRxiv our new preprint, “Can We Automate Scientific Reasoning in Closed-Loop Experiments using Large Language Models?” @liverpooluni.bsky.social @aichemyhub.bsky.social chemrxiv.org/doi/full/10....

Ugly but tasty

Blue stilton is the best.

Schematic of an evolutionary algorithm for generating new organic molecules, with crystal structure prediction integrated into the fitness function calculation.

I'm excited to share the latest paper from our team, just published in Nature Communications: rdcu.be/eRTSs

"Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation"

#compchemsky #chemsky

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L2M3OF: A large language multimodal model for metal-organic frameworks arxiv.org/pdf/2510.20976

I got a new name🤣

Send them back to the forest☝️

How is your wasabi？

Accelerating discovery in natural science laboratories with AI and robotics: Perspectives and challenges Experts from academia and industry offer perspectives on the future direction of autonomous science and knowledge discovery.

www.science.org/doi/10.1126/...

Just about ready for our first workshop on mol-cspy: our source software for crystal structure prediction
gitlab.com/mol-cspy/mol...
A massive thank you to the research team in getting material together for this.
#compchemsky #chemsky

Image of speaker at conference in front of projected slide showing computer simulation results on molecular crystals.

Thank you to the organisers of the "from molecules to materials" meeting in Bologna for inviting me to give a keynote talk.
Among other things, I spoke about @aichemyhub.bsky.social-funded large-scale crystal structure prediction and transferable ML potentials: doi.org/10.1039/D4FD...
#compchemsky

User interface of the CrystalNets web app

Architecture of the CrystalNets web app, showing client-side and server-side tasks.

“CrystalNets: a web app for topology determination of crystalline structures” — our latest preprint on @chemrxiv.org doi.org/10.26434/che...

An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction We adapted an existing approach to identifying stabilisable crystal structures from prediction sets - the Generalised Convex Hull (GCH) - to improve its application to molecular crystal structures. Th...

I'm very pleased to say my first preprint, with @graemeday.bsky.social and @micheleceriotti.bsky.social is now online!

This is the main work of my PhD, adapting a similarity kernel to be more suited for exploring molecular CSP landscapes

#compchemsky #chemsky #compchem

doi.org/10.26434/che...

#chemistswhocook

First time I tried making steamed buns, it seems quite successful😄

Graph showing the connections between crystal structures as a function of increasing energy. Each connection is represented as a node connecting lines from initial starting structures.

If you're at the 25th European crystallographic meeting in Poznan, I'll recommend MS43 – "Simulating and predicting structure" at 14:00 on Wed.

Pedro Juan Royo from our group will be presenting on our methods for mapping the interconnectivity of predicted crystal structures.
#CompChemSky #ChemSky

They happened to be looking for the next 007

The robot chemists helping scientists in a university chemistry lab Instead of scientists in white coats, it is robots that move between the benches in a University of Liverpool cheminstry laboratory.

@apnews.com apnews.com/video/the-ro...

SDLs raise some new safety questions - here we introduce Chemist Eye, a distributed safety monitoring system designed to enhance situational awareness in SDLs. 👏 for Francisco Munguia-Galeano, who tested it for accident recognition by lying repeatedly on the lab floor. www.arxiv.org/pdf/2508.05148

Congrats!

‘CrystalGPT’ set to enhance how chemists design crystals in silico Model for predicting molecular crystal properties is readily adaptable to specific tasks, even with limited data

Understanding and predicting crystals’ properties is a key element of materials design, and a new transformer-based model can do it quickly and accurately. #ChemSky

Excited to share that our latest work on organic crystal transformer (MCRT) has been featured in Chemistry World! 🎉 This model accelerates organic materials discovery by predicting properties with unprecedented accuracy. Check out the article and our paper for more details!