#AIforScience
LightNews LightNews
aspuru.bsky.social
A very important from our group #compchemsky #aiforscience #quantumchemistry

El Agente calculates complex quantum chemistry calculations from natural language!

Please re-share with your network.

@thematterlab.bsky.social @uoft.bsky.social #nvidia
accelerationc.bsky.social Acceleration Consortium @accelerationc.bsky.social · May 6
👋 🤖 Meet El Agente–an autonomous AI for performing computational chemistry, made by the Matter Lab @uoft.bsky.social. This #LLM-powered multi-agent system making computational chemistry more accessible will soon be available worldwide. Sign up 4 the launch: acceleration.utoronto.ca/news/meet-el...
May 6, 2025 at 2:20 PM
olexandr.bsky.social
New @ChemRxiv preprint "#MachineLearning anomaly detection of automated #HPLC experiments in the Cloud Laboratory" #compchem #analyticalchemistry #AIforScience chemrxiv.org/engage/chemr...
March 21, 2025 at 3:21 PM
aspuru.bsky.social
Chemistry is changed by AI at a super rapid pace! Check our data miner for chemical reactions, MERMaid!

@accelerationc.bsky.social @thematterlab.bsky.social @shixuanleong.bsky.social #chemsky #compchemski #ai #vlm #llm #aiforscience Please follow @thematterlab.bsky.social
March 14, 2025 at 11:34 PM
aronwalsh.github.io
Hello world. I am based in London and interested in the theory and simulation of materials, with elements of #CompChem, #MachineLearning and #AIforScience. It is comforting to see the chemistry community (re)unite on #ChemSky and #CompChemSky 🦋
November 16, 2024 at 8:21 AM
aronwalsh.github.io
I handled my last manuscript for #JACS this month 📭 Honestly, #EditorLife was hard work at times. I learned a lot and hope that I leave with #CompChem & #AIforScience being a little better represented there.
July 23, 2025 at 2:37 PM
aspuru.bsky.social
Out in #matter !! #ElAgente is now published! Please sign up at elagente.ca as we finish the deployment to the cloud and open in alpha testing mode later this summer or early Fall.

#ChemSky #CompChemSky #AIforScience #AgenticAI #Agents #Science #Academia #Quantum #Chemistry
July 4, 2025 at 4:52 PM
tylerlhayes.bsky.social
I'm excited to announce that I’ve joined Georgia Tech as a Research Faculty Member and Research Scientist! 🐝

I’m thrilled to begin researching AI for Science. Here's to new challenges and opportunities ahead! 🎉

#AIforScience #GeorgiaTech #GoJackets
January 21, 2025 at 10:34 PM
aicooper.bsky.social
Another autonomous laboratory using mobile #robots - "Decoding active sites in high-entropy catalysts via attention-enhanced model" by Liang Yin et al.
www.science.org/doi/10.1126/... #SDL #chemsky #compchemsky #AIforScience
February 16, 2026 at 12:56 PM
karthik.io
✴️ REQUEST FOR PROPOSALS! ✴️ @navigation.org is seeking bold projects at the intersection of AI and Open Science. We support innovative applications that make science more transparent, efficient, and trustworthy. Deadline: July 15, 2025. os.nav.fund/ai-for-os/ #openscience #AIforScience
AI for Open Science - Request for Proposals
os.nav.fund
April 25, 2025 at 4:54 PM
aronwalsh.github.io
I’ve attended the Materials Research Society Fall Meeting for some time. First for buzzing conductive oxide symposia, then an era of overflowing halide perovskite rooms, and now I’m quite drawn to #AIforScience. Looking forward to placing my finger on the pulse of #f24mrs this week #ChemSky
A list of my research group contributions to the Fall Meeting of the MRS
December 1, 2024 at 10:08 AM
annalenakofler.bsky.social
Let's get the party started here as well! 🦋
Hi, I'm a PhD student at the Max Planck Institute for Intelligent Systems working on ML for physics, specifically gravitational waves! 🌌
#AIforScience #MLforPhysics #NewHere
November 16, 2024 at 9:01 PM
annalenakofler.bsky.social
Let's make this a dream-come-true list for #SBI people!
#aiforscience #machinelearning
November 17, 2024 at 9:05 PM
ml4science.bsky.social
Great news: Mario Krenn @mariokrenn.bsky.social will join our cluster as a professor! We're super happy to welcome him in Tübingen. Mario has several open positions for postdocs and PhD students. If you are interested in AI-driven discovery for physics, check out his thread below! #AIforScience
mariokrenn.bsky.social Mario Krenn @mariokrenn.bsky.social · Mar 12
Very happy to announce that I'll be joining the University of Tübingen @unituebingen.bsky.social as a Full Professor (W3) of "Machine Learning for Science" in the Computer Science Department within the Faculty of Science and the #ExcellenceCluster @ml4science.bsky.social
March 18, 2025 at 1:21 PM
aronwalsh.github.io
"Did you get up to much this weekend?" Ah, a little vibe coding for synthetic conversations between fictitious scientists 🏄 #ChemSky #AIforScience
Screenshot of a "Scientific Debate Simulator"
August 16, 2025 at 12:28 PM
bifold.berlin
"AI predicts rain. We predict trouble!" The BIFOLD paper was recognized with a Distinguished Paper Award at the ACM Conference on Computer and Communications Security (CCS)

www.bifold.berlin/news-events/...

#MLSky #cybersecurity #Meteorology #ClimateScience #AIForScience #AIWeather #SecureAI
October 16, 2025 at 11:13 AM
pabloarantes.bsky.social
🔗 Try it on Google Colab: colab.research.google.com/github/pablo...
🔗 BioEmu GitHub Repo: github.com/microsoft/bi...
🔗 Making it Rain Repo: pablo-arantes.github.io/making-it-ra...

#MolecularDynamics #AIforScience #CloudComputing #ComputationalChemistry #ProteinFolding #DeepLearning #MakingItRain
Google Colab
colab.research.google.com
March 1, 2025 at 1:36 AM
events.embl.org
From biological principles to AI and back again 🤖🧬

✒️ Read about the highlights from the EMBO | EMBL Symposium 'AI and biology' in our latest blog post by the event reporter, Ananta Kapoor: https://s.embl.org/ees26-02-report

#EESAIBio #AI #AIinBiology #AIforScience

@embo.org @embl.org
April 13, 2026 at 11:00 AM
rcastellsg.bsky.social
More exciting developments ahead. Stay tuned! 🔬

#ProteinDesign #ProteinCages #MachineLearning #AIforScience #CryoEM #StructuralBiology #SyntheticBiology #Nanomedicine
May 30, 2026 at 11:23 PM
lingqiz.bsky.social
It’s very fun to analyze other people’s data for your favorite model and theory, but data reuse actually takes a huge amount of effort. We tested if current agentic AI can help with data reuse. Conclusion: it definitely can, but requires careful human supervision.
#AIforScience #compneuro #neuroAI
kristinmbranson.bsky.social Kristin Branson @kristinmbranson.bsky.social · May 18
New preprint with @lingqiz.bsky.social: Neurodata Without Boredom: Benchmarking Agentic AI for Data Reuse arxiv.org/abs/2605.12808
1/10
Overview of the data conversion task. The benchmark includes eight datasets spanning a range of neural recording modalities, behavioral tasks, measurements, experiment protocols, and data formats. For each dataset, agents were also given the released paper, methods, and code, together with a structured prompt. The agent’s goal was to convert each heterogeneous source dataset into a common format suitable for a neural decoding task. Diagram has a column for each of 8 papers from mouse systems neuroscience. The first row shows the name of the dataset and a description of the focus of that work: 1) Allen2P: Visual change detection,2) Lee2025: Spatial coding & remapping, 3) Majnik2025: Cortical development, 4) Sosa2024: Spatial reward learning, 5) Chen2024: Memory-guided decision, 6) Hasnain2024: Context-based decision, 7) Zhang2025: Visual-motor decision, 8) Zhong2025: Visual learning. The next row shows the type of neural recording data: 1, 3, 4, 8: head-fixed calcium imaging, 2: miniprobe, 5-7: neuropixels or other silicon probes The next row shows the types of behavioral and task variables. These are different for every task The next row shows a visualization of the experiment protocol for each task. Again, these are different for every task The next row shows that this information is all condensed into data, paper, and code. Data has the different types of information in different orders and structures. It also shows the type of files: 1: NWB files & SDK, 2,6: MATLAB files, 3, 7: Python files, 4-5: NWB files, 8: Various + API The next part of the diagram shows the task, which is for agents to convert the data to a common data format for a downstream decoder task.
May 18, 2026 at 3:55 PM
ml4science.bsky.social
Come work with us in Tübingen! Our new professor @mariokrenn.bsky.social is looking for PhDs and postdocs! The group builds #AI systems for discovering new concepts, experiments and ideas in #physics. Find out more: uni-tuebingen.de/en/128980#c2... #AIforScience
Mario Krenn (right) and eight members of his group stand next to each other for a group photo, with green plants in the background.
July 16, 2025 at 1:14 PM
bidmap.bsky.social
We are BIDMaP — the Bakar Institute of Digital Materials for the Planet at UC Berkeley.

We use big data, AI, robotics, and generative modeling to accelerate materials discovery for climate, energy, and sustainability.

Follow to learn more.
🔗 bidmap.berkeley.edu

#AIforScience #Materials #Climate
March 2, 2026 at 11:00 PM
beautifulmaterials.bsky.social
🚀 Big News!
We’re thrilled to share our latest work: “A Generative Material Transformer using Wyckoff Representation” 🌌

Discover Matra-Genoa – where AI meets Materials Science.
📄 Check out the pre-print: arxiv.org/abs/2501.16051

#AIforScience #GenerativeAI #MaterialsScience
January 28, 2025 at 3:16 PM
sophieranliu.bsky.social
When complexity itself blocks progress, the problem needs a workable higher-order form.

From Impasse to Actionable Structure (doi.org/10.5281/zeno...)
develops 7 collapse strategies that create such forms, enabling planning, diagnosis or action without losing validity.

#AcademicSky #AIforScience
August 2, 2026 at 6:02 PM
aronwalsh.github.io
"Can artificial intelligence be used to design materials that are truly novel?"

I was asked by @ioppublishing.bsky.social JPhys Materials to propose an open question in #AIforScience.

Answers will appear in a special collection. More details: iopscience.iop.org/collections/...
IOP Publishing promotional banner featuring the text 'Open Questions – Shaping tomorrow’s science' over a background of abstract, colourful, flowing lines and particles
April 17, 2025 at 4:41 PM
aiinovationhub.com
🔬 What if science could move at the speed of AI?

👉 Read the full article here:
aiinovationhub.com/ai-for-scien...
#AIforScience #ScientificDiscovery #AIDrugDiscovery #MachineLearning #ClimateAI #MaterialsScience #FoundationModels #FutureOfScience #ArtificialIntelligence #Innovation
July 3, 2026 at 2:36 PM