Long & windy road of academic publishing! Few journal rejections and two years (!!!) after preprint, AIMNet2 paper was just published Chemical Science ! With 69 citations to it as of now, it's immediately part of 2025 HOT🌶️ Article collection. #compchem pubs.rsc.org/en/content/art…

Really happy to announce this today! We're launching a free platform and API to use our scientific agents for discovery 🔥

For any who are interested in working on machine-learning driven simulations of battery electrolyes using path-integral techniques, I am opening a new postdoctoral position in my group. The Interfolio application site is here: apply.interfolio.com/167480

🚀 From mechanistic insights to inverse catalyst design, our new Perspective maps the breakthroughs — and the hurdles ahead — in AI for homogeneous catalysis with transition metal complexes. Take a peek! 👀 David Balcells Hylleraas Centre for Quantum Molecular Sciences pubs.acs.org/doi/10.1021/ac…

Check out Lucía's Lucía Morán Perspective now out in ACS Catalysis on AI on homogeneous catalysis, with Arron, Ainara, and I. Awesome work already done, with many future exciting challenges!

New preprint from our group: Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications (1/5) chemrxiv.org/engage/chemrxi…

Last week to apply to this position in my group.

Very interesting work on ML representations for molecules

Inspired by Ethan Mollick's co-intelligence (CoI) concept, I explored CoI in the design of chemistry research with an example in computational catalysis. Trying to find some middle-ground between AI hype & denial, if such a place exists...👇 doi.org/10.26434/chemr… Feedback welcome!

The time evolution of chemical space: pubs.acs.org/doi/full/10.10… Now out in JCIM & JCTC Journals!

Back to Telluride, enjoying amazing science at high altitude!

Boris Kozinsk on stage now in WATOC 2025 Oslo – MLIPs for catalysis!

Nearly full room with Fernanda Duarte – ML session in WATOC Oslo 2025 🚀

🚀Exciting news! We are releasing new UMA-1.1 models (Small and Medium) today and the UMA paper is now on arxiv! UMA represents a step-change in what’s possible with a single machine learning interatomic potential (short overview in the post below). The goal was to make a model

Three PhD student positions available in my group: aalto.fi/en/open-positi…

Evolving Light Harvesting Metal Complexes with AI-Made Ligands! Now preprinted in the ChemRxiv 👉 go.shr.lc/4eEd498

🧪🔬 Synthesis experts! Our team at Google DeepMind is hiring a scientist to establish and lead an AI-driven laboratory for materials discovery. The team is working to combine our AI capabilities with automated experimentation to discover novel functional materials. 1/

In case you missed it, check out the video of my talk on OMol25, where I discuss how we built the dataset + how MLIPs trained on OMol25 are revolutionizing computational chemistry! youtube.com/watch?v=ROajuR…