Magdalena Lederbauer

Merged community requests from Oliver Schilter and @mlederbauer.bsky.social. Thank you. 🙌

Other minor: There is now a changelog with relevant info about each dataset. It is generated by AI, but seems good for a changelog.

🚨 Dataset article alert! 🚨

Wellawatte, @mlederbauer.bsky.social, @pschwllr.bsky.social and coauthors introduce a new open-source #dataset with >1,000 entries specifically designed for #LLMs applications in #chemistry. #MachineLearningScienceandTechnology #ChemSky 🧪

Article here: bit.ly/4kHdY6x

Thank you so much for sharing 💪 We are incredibly excited to share the work with the community -- chemistry is a fascinating and/but heterogeneous science. Kudos to the team and looking forward to future contributions to the field!

Generate property-optimized small molecules with 𝘴𝘵𝘦𝘦𝘳𝘢𝘣𝘭𝘦 𝘢𝘯𝘥 𝘨𝘳𝘢𝘯𝘶𝘭𝘢𝘳 synthesizability control - allowing complete user-flexibility to impose various reaction constraints!

Pre-print: arxiv.org/abs/2505.08774
Code: github.com/schwallergro...

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Proud to be an "Entalpist" – We are officially out of stealth mode! ⚛️🚀

Have you noticed something different about @entalpic.bsky.social ? 👀

That’s right! Entalpic is officially out of stealth—a new identity that embodies our vision: leveraging Generative AI to accelerate the transition towards cleaner, smarter materials and industrial processes.

Highly recommend to get involved in LeMaterial; we’re building a fantastic platform to advance materials discovery as a **community effort**! You can join from all across the world via the slack channel below.

P.S: The LLM Synthesis working group meets this Friday, March 7th. Make sure to tune in!🧪

One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions General parameters are highly desirable in the natural sciences - e.g., chemical reaction conditions that enable high yields across a range of related transformations. This has a significant practical...

🚀 Looking for reaction conditions that work well for multiple substrates? CurryBO can help🍛

Now out on arXiv: arxiv.org/abs/2502.18966

A short explanation thread 👇

Homepage - DCL

Digital Chemistry Laboratory is excited to be on BlueSky 👋

We are a research group at ETH Zurich led by @valencekjell.com that develops digital solutions to chemical problems in catalysis and molecular design 🖥️ 🧪

More about us: dcl.ethz.ch

See you here for the news and research updates!

Propose a talk! - C4AI Open Science Community Guest Speakers https://cohere.com/ Hey there! The Cohere For AI open science community is a space for ML researchers to collaborate and progress on their research journeys together. Every year, we have the privilege...

OK, let's try a post. Please share!

I am a community lead for C4AI (cohere.com/research). We host a lot of talks. Normally we reach out to people, but:

You can nominate yourself for a talk. It's a great way to get exposure - all talks end up on on the Cohere youtube channel.

shorturl.at/xiCu2

LeMaterial: an open source initiative to accelerate materials discovery and research We’re on a journey to advance and democratize artificial intelligence through open source and open science.

⚛️🤗 Announcing LeMaterial ⚛️🤗

@hf.co & @entalpic.bsky.social are teaming up to release LeMaterial -- an open source initiative aiming to facilitate (AI for) materials discovery !

Datasets, hash function, tools to explore the chemical space & more !

huggingface.co/blog/lemater...

Quick introduction. 👋

Here are some things I do:

🤖 Use AI/ML to supercharge science - from analysis to prediction, to automation

🔨 Build data infra so researchers can do more science with less overhead

🌟 Contribute to open code, data, and science

🤝 Build communities for modern research.

Thank you so much for the initiative! If there's still space, could I be added too, please? Working on mass spectrometry/automated structure elucidation with machine learning :)

Thank you for setting this up! It's fantastic for visibility and getting to know women in many different fields in chemistry #Chemsky. Looking forward to following/joining the community 🙌

The community turned out to be quite large, so I'm making a sequel:
go.bsky.app/9H4Ldqx
If you'd like to be in it, or you know someone who should be here, please let me know.

Please follow, share, join, and generally - be supportive! 👩‍🔬

Started a second AI Science Connect pack. Let's keep building the community. It's been really amazing to see the great AI for science conversations over the past week.

Please self nominate, or send me others who should be added!

Pack 2: go.bsky.app/GnFTUM6
Pack 1 (full): go.bsky.app/JeFdryY

Thrilled to join the Bluesky community! 🦋 Looking forward to connecting with the digital chemistry & AI4Science folks here. Thanks to @leif7ieben.bsky.social for the encouragement and fantastic starter packs! Any further pointers are very welcome!