Gianni De Fabritiis
@gdefabritiis.bsky.social
Computer Simulations, Computational Intelligence, AI.
Research professor and interim CEO acellera.com.
Lab: www.compscience.org
Scholar: https://scholar.google.com/citations?hl=en&user=-_kX4kMAAAAJ&view_op=list_works&sortby=pubdate
Research professor and interim CEO acellera.com.
Lab: www.compscience.org
Scholar: https://scholar.google.com/citations?hl=en&user=-_kX4kMAAAAJ&view_op=list_works&sortby=pubdate
Heading to Boston for two weeks. Write me if you would like to chat while I am there.
November 10, 2025 at 4:26 PM
Heading to Boston for two weeks. Write me if you would like to chat while I am there.
Preprint release 😀 of "Speak to a Protein," an AI co-scientist that facilitates data gathering and analysis in an interactive collaborative session. It is quite amazing to use. Preprint: arxiv.org/abs/2510.17826
October 22, 2025 at 4:39 PM
Preprint release 😀 of "Speak to a Protein," an AI co-scientist that facilitates data gathering and analysis in an interactive collaborative session. It is quite amazing to use. Preprint: arxiv.org/abs/2510.17826
Heading to Boston for the free energy workshop...
www.feworkshop.org
www.feworkshop.org
2025 Workshop on Free Energy Methods in Drug Design
www.feworkshop.org
May 5, 2025 at 3:03 PM
Heading to Boston for the free energy workshop...
www.feworkshop.org
www.feworkshop.org
First long waited summer day
April 6, 2025 at 5:54 PM
First long waited summer day
Reposted by Gianni De Fabritiis
📂 Stay organized while exploring molecules in open.playmolecule.com! Group them by clicking the Group button in the menu bar. Toggle the visibility of all systems in a group by clicking on it. Watch the video to see how grouping simplifies your molecular exploration!
March 31, 2025 at 7:24 AM
📂 Stay organized while exploring molecules in open.playmolecule.com! Group them by clicking the Group button in the menu bar. Toggle the visibility of all systems in a group by clicking on it. Watch the video to see how grouping simplifies your molecular exploration!
Reposted by Gianni De Fabritiis
🐍 Dive into molecule analysis with our Python terminal in open.playmolecule.com! Interact with loaded molecules using #Moleculekit. Execute Python code within the terminal to obtain information of your systems, apply filters, perform calculations, and more. Watch the demo!
March 12, 2025 at 12:01 PM
🐍 Dive into molecule analysis with our Python terminal in open.playmolecule.com! Interact with loaded molecules using #Moleculekit. Execute Python code within the terminal to obtain information of your systems, apply filters, perform calculations, and more. Watch the demo!
I am really happy to announce our collaboration between Acellera Therapeutics and Psivant Therapeutics to push the frontiers of AI-driven drug discovery!
www.linkedin.com/posts/gdefab...
www.linkedin.com/posts/gdefab...
Gianni De Fabritiis on LinkedIn: #ai #molecularreasoning #quantumchemistry #drugdiscovery
I am really happy to announce our collaboration between Acellera Therapeutics and Psivant Therapeutics to push the frontiers of AI-driven drug discovery!…
www.linkedin.com
January 29, 2025 at 4:51 PM
I am really happy to announce our collaboration between Acellera Therapeutics and Psivant Therapeutics to push the frontiers of AI-driven drug discovery!
www.linkedin.com/posts/gdefab...
www.linkedin.com/posts/gdefab...
January 21, 2025 at 6:43 PM
Aceforce 1.0 is out and downloadable from Huggingface. It covers all interesting elements and charged molecules. Tested for relative binding affinity calculations. Just version 1.0, more to come.
www.businesswire.com/news/home/20...
www.businesswire.com/news/home/20...
Acellera Therapeutics Unveils AceForce 1.0: A Novel Family of Next-Generation Neural Network Potential Accelerating Drug Discovery
Acellera Therapeutics, a pioneer in computational chemistry and AI-driven drug discovery, today announced the launch of AceForce 1.0, its groundbreaki
www.businesswire.com
January 7, 2025 at 10:11 AM
Aceforce 1.0 is out and downloadable from Huggingface. It covers all interesting elements and charged molecules. Tested for relative binding affinity calculations. Just version 1.0, more to come.
www.businesswire.com/news/home/20...
www.businesswire.com/news/home/20...
BricksRL at Neurips. I am not going this year, but don't miss our spotlight paper/poster on RL with Lego for robotics.
I'm teaming up with Sebastian Ditter & @gdefabritiis.bsky.social to present our paper on BricksRL, a library that enables control of Lego robots using #PyTorch
December 9, 2024 at 7:36 PM
BricksRL at Neurips. I am not going this year, but don't miss our spotlight paper/poster on RL with Lego for robotics.
Reposted by Gianni De Fabritiis
Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science.
www.biorxiv.org/content/10.1...
www.biorxiv.org/content/10.1...
December 6, 2024 at 8:39 AM
Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science.
www.biorxiv.org/content/10.1...
www.biorxiv.org/content/10.1...
ACEMD v4 is out with the integration of neural network potentials. More to come soon.
ACEMD 4.0.0 is here! Now featuring seamless integration of Neural Network Potentials (NNP) with Molecular Mechanics (MM) for advanced hybrid simulations.
Key features: 🔹 Simplified NNP/MM simulations 🔹 Python API & backward compatibility
Explore more: www.acellera.com/blog/release...
Key features: 🔹 Simplified NNP/MM simulations 🔹 Python API & backward compatibility
Explore more: www.acellera.com/blog/release...
Release of ACEMD 4.0.0: Advancing Machine Learning for Molecular Dynamics Simulations - Acellera Blog
www.acellera.com
December 4, 2024 at 2:11 PM
ACEMD v4 is out with the integration of neural network potentials. More to come soon.
Reposted by Gianni De Fabritiis
Alibaba has their own version on GPT-o1. This might be the best description of “o1-type”systems so far arxiv.org/abs/2411.14405
Marco-o1: Towards Open Reasoning Models for Open-Ended Solutions
Currently OpenAI o1 has sparked a surge of interest in the study of large reasoning models (LRM). Building on this momentum, Marco-o1 not only focuses on disciplines with standard answers, such as mat...
arxiv.org
November 22, 2024 at 12:18 PM
Alibaba has their own version on GPT-o1. This might be the best description of “o1-type”systems so far arxiv.org/abs/2411.14405
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
A novel machine-learning-based force field for protein thermodynamics. It uses an all-heavy-atom approach without hydrogens to simplify simulations while maintaining key dynamics.
pubs.acs.org/doi/10.1021/...
A novel machine-learning-based force field for protein thermodynamics. It uses an all-heavy-atom approach without hydrogens to simplify simulations while maintaining key dynamics.
pubs.acs.org/doi/10.1021/...
November 19, 2024 at 3:16 PM
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
A novel machine-learning-based force field for protein thermodynamics. It uses an all-heavy-atom approach without hydrogens to simplify simulations while maintaining key dynamics.
pubs.acs.org/doi/10.1021/...
A novel machine-learning-based force field for protein thermodynamics. It uses an all-heavy-atom approach without hydrogens to simplify simulations while maintaining key dynamics.
pubs.acs.org/doi/10.1021/...
Reposted by Gianni De Fabritiis
I'm making a list of AI for Science researchers on bluesky — let me know if I missed you / if you'd like to join!
go.bsky.app/AcP9Lix
go.bsky.app/AcP9Lix
November 10, 2024 at 12:11 AM
I'm making a list of AI for Science researchers on bluesky — let me know if I missed you / if you'd like to join!
go.bsky.app/AcP9Lix
go.bsky.app/AcP9Lix
Reposted by Gianni De Fabritiis
Raw Story's lawsuit against OpenAI for training on their news stories was dismissed by NYC court. Court said Raw Story didn't have standing because they couldn't prove injury venturebeat.com/ai/openais-d...
OpenAI’s data scraping wins big as Raw Story’s copyright lawsuit dismissed by NY court
The dismissal of Raw Story’s lawsuit is more than a win for OpenAI—it’s an indicator of how courts may handle similar copyright claims.
venturebeat.com
November 18, 2024 at 12:55 AM
Raw Story's lawsuit against OpenAI for training on their news stories was dismissed by NYC court. Court said Raw Story didn't have standing because they couldn't prove injury venturebeat.com/ai/openais-d...
Reposted by Gianni De Fabritiis
go.bsky.app/Qc4frbt
Made a starter pack for computational chemists, let me know who I missed please
@jchodera.bsky.social
@olexandr.bsky.social
@jelfschem.bsky.social
Made a starter pack for computational chemists, let me know who I missed please
@jchodera.bsky.social
@olexandr.bsky.social
@jelfschem.bsky.social
November 12, 2024 at 2:17 PM
go.bsky.app/Qc4frbt
Made a starter pack for computational chemists, let me know who I missed please
@jchodera.bsky.social
@olexandr.bsky.social
@jelfschem.bsky.social
Made a starter pack for computational chemists, let me know who I missed please
@jchodera.bsky.social
@olexandr.bsky.social
@jelfschem.bsky.social