David Balcells

Research Professor & PI at the Hylleraas Centre for Quantum Molecular Sciences |
Doing ML for Chemistry and Materials Science | WATOC OSLO 2025 organizer

[Sam Blau @SamMBlau]

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!
https://t.co/4QuejTLbuc

[Simon Batzner @simonbatzner]

🧪🔬 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/

[David Balcells @BalcellsD]

Evolving Light Harvesting Metal Complexes with AI-Made Ligands! Now preprinted in the ChemRxiv 👉 https://t.co/tn4wpkwDPE

[Miguel Caro @m_a_caro]

Three PhD student positions available in my group: https://t.co/eXGcONLe5Z

[Brandon Wood @bwood_m]

🚀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 that works out-of-the-box for materials, molecules, catalysts, and beyond, while remaining fast enough for general-purpose use. ⚡🔬

The new 1.1 models fix a bug related to size extensivity. 🛠️✅

🧵 1/

[David Balcells @BalcellsD]

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

[David Balcells @BalcellsD]

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

[David Balcells @BalcellsD]

Back to Telluride, enjoying amazing science at high altitude!

[Miranda Quintana Group @GroupQuintana]

The time evolution of chemical space: https://t.co/eMGhuLbnam
Now out in @JCIM_JCTC!

[David Balcells @BalcellsD]

Inspired by @emollick'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...👇
https://t.co/km9iYw0rB8
Feedback welcome!

[David Balcells @BalcellsD]

Very interesting work on ML representations for molecules

[Gabe Gomes @gabepgomes]

I’m thrilled to share our latest publication in Nature Machine Intelligence: “Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs”
Led by @daniil_boiko, our work introduces stereoelectronics-infused molecular graphs (SIMGs),

[Kjell Jorner @kjelljorner]

Last week to apply to this position in my group.

[David Balcells @BalcellsD]

@Aromaticist Amazing – Congratulations Renana!

[Thijs Stuyver @thijsstuyver]

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

https://t.co/Yq2EefBO1w

[David Balcells @BalcellsD]

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

[Lucía Morán @Lmoranglez]

🚀 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! 👀 @BalcellsD @hylleraas https://t.co/j1jSivBhG5

[Lucía Morán @Lmoranglez]

🚀 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! 👀 @BalcellsD @hylleraas https://t.co/j1jSivBhG5

[David Balcells @BalcellsD]

@mkasaneva Thanks! Great question: Sure, a larger basis set would provide higher accuracy but costs are critical at 74k scale. Still, we train ML models for ultrafast screening of hits that are refined at higher levels of theory. Another alternative is to do delta-ML with additional data.

[David Balcells @BalcellsD]

Want to see an estimate of the average UV-Vis spectrum of the known metal-organic chemical space? Here you have it for 74,281 transition metal complexes, including wavelengths & intensities, charge transfers, and solvatochromic effects. All ready for your ML projects. Have fun!

[David Balcells @BalcellsD]

And here the link to it: https://t.co/WRuovYhqCv

[Tuckerman Group @GroupTuckerman]

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: https://t.co/l6kOCFngPC