iiinova — where your digital self keeps evolving

Reposted by Sam Blau

Emory Chan @emorychannano.bsky.social · 16/12/2025

For a more digestible summary of our recent @natcomputsci.nature.com article, here's the research brief that @samblau.bsky.social and I wrote... complete with a #BehindThePaper tidbit that thankfully has less drama than a VH1 Behind the Music episode (free link: rdcu.be/eUVIw)

rdcu.be

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Need literature management for your research driven company? ReadCube helps your company discover, organize, read, annotate, share and cite.

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Reposted by Sam Blau

Emory Chan @emorychannano.bsky.social · 09/12/2025

Our manuscript on deep learning of upconverting nanoparticle heterostructures w/ @samblau.bsky.social is finally out in @natcomputsci.nature.com! See 🧵for links to free access via Readcube and chemrxiv. @berkeleylab.lbl.gov @molecularfoundry.lbl.gov @mitcheme.bsky.social

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Sam Blau @samblau.bsky.social · 04/11/2025

I'm hiring postdocs @berkeleylab.lbl.gov to drive cutting-edge research involving MLIPs, high-throughput workflows, chemical reaction networks, generative models, and open-source software dev. Full position description + application here: forms.gle/zePBZDmciXez... #Chempostdoc #AI4Science

forms.gle

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Reposted by Sam Blau

Evan Spotte-Smith (they/them) @ewcss.info · 31/07/2025

Interested in learning more about our recently published OMol25 dataset and the advances that it's bringing to atomistic machine learning? Check out this talk that my boy @samblau.bsky.social gave as part of the "Modeling Talk Series". #CompChem ⚗️ 🧪 #SciML

sites.google.com

Modeling Talk Series - The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models

Samuel Blau, Berkeley Lab Video Recording Slides (pptx, pdf)

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Sam Blau @samblau.bsky.social · 29/07/2025

I'm presenting OMol25 tomorrow 7/29 at 9 AM PST as part of a talk series at Google. Learn how we built the dataset + how MLIPs trained on OMol are revolutionizing comp chem! Meet: lnkd.in/g4AAWkcK YouTube Stream: lnkd.in/ggmtMtTR Join group: lnkd.in/g5ciuNuX

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Sam Blau @samblau.bsky.social · 15/05/2025

OMol25 was calculated with ORCA. I want to acknowledge the work of the ORCA team to improve the quality of the gradient + the robustness of SCF convergence for complicated systems as part of the OMol effort - it was much appreciated and critical to ensuring that we're releasing high quality data!

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Reposted by Sam Blau

Berkeley Lab @berkeleylab.lbl.gov · 14/05/2025

🚨 Just dropped: Open Molecules 2025 — a record-breaking dataset co-led by Berkeley Lab + Meta FAIR. 100M+ DFT snapshots. Built to train #AI for real-world chemistry 🧪. Could reshape discovery in batteries, drug discovery & much more! @cs.lbl.gov ⬇️

newscenter.lbl.gov

Computational Chemistry Unlocked: A Record-Breaking Dataset to Train AI Models has Launched - Berkeley Lab

Scientists will finally be able to simulate the chemistry that drives our bodies, our environment, and our technologies.

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Sam Blau @samblau.bsky.social · 14/05/2025

The Open Molecules 2025 dataset is out! With >100M gold-standard ωB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N

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Sam Blau @samblau.bsky.social · 01/05/2025

It was a pleasure to give an IIDAI seminar on nanoparticle ML for gradient-based heterostructure optimization (w/ @emorychannano.bsky.social ) and neural network path opt for finding reaction transition states on MLIPs (w/ @thglab.bsky.social) - find the talk here: www.youtube.com/watch?v=-4jB...

youtube.com

IIDAI Seminar, 5/1/2025, Samuel M. Blau (Berkeley Lab)

YouTube video by Coordinated Science Laboratory

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Reposted by Sam Blau

Andrew S. Rosen @andrewrosen.bsky.social · 01/05/2025

🧠 New postdoctoral researcher position at Princeton for those interested in data science and machine learning! Specify my group if you are interested in working together. Deadline is May 31. Details: puwebp.princeton.edu/AcadHire/app...

puwebp.princeton.edu

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Sam Blau @samblau.bsky.social · 31/03/2025

Final day to submit abstracts for ACS Fall 2025! Reminder that @ewcspottesmith.bsky.social , Brett Savoie (Notre Dame), and I are organizing a symposium on "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction". Will be a mix of invited and contributed talks - please submit! #CompChem

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Reposted by Sam Blau

Gabe Gomes @gabegomes.bsky.social · 24/03/2025

the @gpggrp.bsky.social is at the ACS Spring 2025! come check out the works of Daniil Boiko and Rob MacKnight at the "ML + AI in Organic Chemistry" Symposium (Hall B-1, Room 4) today! extreme scaling of experimental chemical reactions via MS and an OS for autonomous comp chem!

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Sam Blau @samblau.bsky.social · 21/03/2025

Looking forward to speaking at ACS on Sunday at 5:30! Come learn about "Popcornn" - a new method for double-ended transition state optimization atop machine learned interatomic potentials that is substantially better than NEB or GSM.

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Sam Blau @samblau.bsky.social · 13/03/2025

Fantastic new work from Aditi & co that shows how to leverage the expressivity + accuracy of massive pre-trained MLIPs to distill smaller, much faster models that are still extremely accurate to drive downstream simulations - no need to compromise on speed vs accuracy!

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Sam Blau @samblau.bsky.social · 24/01/2025

Applications closing in one week! If you’re interested in a prestigious postdoc at the intersection of AI/ML and nuclear nonproliferation, don’t hesitate to apply - come work with me on fascinating f-block chemistry and computational/ML methods! (Must be a US citizen)

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Reposted by Sam Blau

Evan Spotte-Smith (they/them) @ewcss.info · 08/01/2025

@samblau.bsky.social, Brett Savoie (Notre Dame), and I are organizing a symposium for @amerchemsociety.bsky.social Fall 2025 called "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction" under @acscomp.bsky.social. #reactionnetwork #CRN #retrosynthesis 🧪 ⚗️ #CompChem

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Reposted by Sam Blau

ChemRxiv Bot @chemrxivbot.bsky.social · 26/12/2024

Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs Authors: Eric Sivonxay, Lucas Attia, Evan Walter Clark Spotte-Smith, Benjamin Lengeling, Xiaojing Xia, Daniel Barter, Emory Chan, Samuel Blau DOI: 10.26434/chemrxiv-2024-1dw4q

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Sam Blau @samblau.bsky.social · 27/12/2024

Very proud of this work, going all the way from implementing the kMC in C++ to building datasets w/ high-throughput workflows to designing the novel graph representation to training the custom hetero-GNN w/ on-the-fly augmentation to inverse design of novel nanoparticles with GNN-based optimization!

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Reposted by Sam Blau

Bingqing Cheng @chengbingqing.bsky.social · 23/12/2024

Long-range machine learning potentials strike again! 🚀 We benchmarked the Latent Ewald Summation method on diverse systems—molecules, solutions, interfaces. Learning just from energy & forces, it delivers the most accurate potential energy surfaces, physical charges, dipoles, and quadrupoles!

arxiv.org

Learning charges and long-range interactions from energies and forces

Accurate modeling of long-range forces is critical in atomistic simulations, as they play a central role in determining the properties of materials and chemical systems. However, standard machine lear...

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Reposted by Sam Blau

Evan Spotte-Smith (they/them) @ewcss.info · 18/12/2024

This week, "RNMC: kinetic Monte Carlo implementations for complex reaction networks" was published in @joss-openjournals.bsky.social. Work on RNMC started back in 2021, when brilliant mathematician Daniel Barter suggested using stochastic methods to study #reactionnetworks. #CompChem #ChemSky 🧪 1/6

joss.theoj.org

RNMC: kinetic Monte Carlo implementations for complex reaction networks

Zichi et al., (2024). RNMC: kinetic Monte Carlo implementations for complex reaction networks. Journal of Open Source Software, 9(104), 7244, https://doi.org/10.21105/joss.07244

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Reposted by Sam Blau

Kjell Jorner @valencekjell.com · 10/12/2024

Another chance to join our group! We are recruiting a PhD student in digital ligand engineering for nanocatalysis. Reposts and spreading the word to interested people in your network appreciated! jobs.ethz.ch/job/view/JOP...

jobs.ethz.ch

PhD position in digital ligand engineering for nanocatalysis

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Sam Blau @samblau.bsky.social · 02/12/2024

Example nanoparticle heterostructure optimization, driven by gradients of UV emission with respect to layer thicknesses and dopant concentrations from our hetero-GNN (not accessible from kMC) and sub-second inference (vs days from kMC) #F24MRS

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Sam Blau @samblau.bsky.social · 02/12/2024

Excited to speak at #F24MRS Thurs 1:30 - 1st talk of my career w/o any DFT connection - we design a hetero-GNN for learning core-shell nanoparticle properties, train on first ever large-scale NP kMC dataset, and use autodiff to optimize -> discover far OOD heterostructures with >6x enhanced emission

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Reposted by Sam Blau

Philippe Schwaller @pschwllr.bsky.social · 02/12/2024

We are hiring (resharing appreciated)! Given recent successful grant applications (I got my SNSF Starting Grant 🚀), we are extending the LIAC team with multiple openings (PhD/postdoc) for 2025. Apply now (deadline: December 20th) by filling in this form: forms.fillout.com/t/eq5ADAw3kkus. #ChemSky

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