Pierpaolo Morgante (He/His)
@piermorgante.bsky.social
#MachineLearning editor at @iopp-mlresearch.bsky.social (@ioppublishing.bsky.social). Theoretical chemist. LEGO fan. #DFT #compchem #chemistry #DogsofCompChem #Quantum
Proud member of #ChemSky
Personal+work account (all views my own)
📍Buffalo, NY
Proud member of #ChemSky
Personal+work account (all views my own)
📍Buffalo, NY
Pinned
🚨Challenges article alert!🚨
In this paper, Zhang, Wang and coworkers describe the #OpenLAMChallenges, competitions designed to benchmark #machinelearning methods and accelerate ML-driven discovery. Read the #MachineLearningScienceandTechnology article here: bit.ly/3TTlZtP 1/2
In this paper, Zhang, Wang and coworkers describe the #OpenLAMChallenges, competitions designed to benchmark #machinelearning methods and accelerate ML-driven discovery. Read the #MachineLearningScienceandTechnology article here: bit.ly/3TTlZtP 1/2
The first (of many, I hope!) challenges articles is finally out! Really excited to be able to provide this service to the #machinelearning community. If you're organizing #hackathons, #MLcompetitions, or similar, please reach out! @iopp-mlresearch.bsky.social #MachineLearningSeries
Reposted by Pierpaolo Morgante (He/His)
WooHoo! @chemrxiv.org has just crossed 10,000 papers (preprints) in the Theoretical and computational chemistry section! #compchem This is the largest section so far...
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
a close up of a red and white logo for coca cola
ALT: a close up of a red and white logo for coca cola
media.tenor.com
November 17, 2025 at 7:47 PM
WooHoo! @chemrxiv.org has just crossed 10,000 papers (preprints) in the Theoretical and computational chemistry section! #compchem This is the largest section so far...
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
Reposted by Pierpaolo Morgante (He/His)
Good article in CE News about quantum computing for chemistry !
5 milestones from our group:
First QC for QC paper:
lnkd.in/eZ94Zntn
VQE
lnkd.in/eDWNewrN
First experiment
lnkd.in/eehsCmVs
First scalable experiment
lnkd.in/eRjacRx7
GQE
lnkd.in/e9s7y4HS
#chemsky #compchemsky #quantumcomputing
5 milestones from our group:
First QC for QC paper:
lnkd.in/eZ94Zntn
VQE
lnkd.in/eDWNewrN
First experiment
lnkd.in/eehsCmVs
First scalable experiment
lnkd.in/eRjacRx7
GQE
lnkd.in/e9s7y4HS
#chemsky #compchemsky #quantumcomputing
November 14, 2025 at 8:39 PM
Good article in CE News about quantum computing for chemistry !
5 milestones from our group:
First QC for QC paper:
lnkd.in/eZ94Zntn
VQE
lnkd.in/eDWNewrN
First experiment
lnkd.in/eehsCmVs
First scalable experiment
lnkd.in/eRjacRx7
GQE
lnkd.in/e9s7y4HS
#chemsky #compchemsky #quantumcomputing
5 milestones from our group:
First QC for QC paper:
lnkd.in/eZ94Zntn
VQE
lnkd.in/eDWNewrN
First experiment
lnkd.in/eehsCmVs
First scalable experiment
lnkd.in/eRjacRx7
GQE
lnkd.in/e9s7y4HS
#chemsky #compchemsky #quantumcomputing
Reposted by Pierpaolo Morgante (He/His)
Come join me in Ireland @ucddublin.bsky.social @ucdchemistry.bsky.social! Help us understand the messiness of cross-talk in metal-ion batteries!
#BattChat #NewPI #sustainability #electrochem
#BattChat #NewPI #sustainability #electrochem
Please share!
The CoReACTER is hiring 1 PhD student (4 years, start date Sept. 1, 2026) to work on multi-scale modeling of reactivity in Li-ion and Na-ion batteries.
Apply by Jan. 16, 2026
#PhDjobs #PhDSky #CompChem #WomenInSTEM #LGBTQSTEM #BlackInSTEM #diversityinSTEM #LatinxSTEM #disabledinSTEM
The CoReACTER is hiring 1 PhD student (4 years, start date Sept. 1, 2026) to work on multi-scale modeling of reactivity in Li-ion and Na-ion batteries.
Apply by Jan. 16, 2026
#PhDjobs #PhDSky #CompChem #WomenInSTEM #LGBTQSTEM #BlackInSTEM #diversityinSTEM #LatinxSTEM #disabledinSTEM
www.ucd.ie
November 13, 2025 at 2:24 PM
Come join me in Ireland @ucddublin.bsky.social @ucdchemistry.bsky.social! Help us understand the messiness of cross-talk in metal-ion batteries!
#BattChat #NewPI #sustainability #electrochem
#BattChat #NewPI #sustainability #electrochem
It always makes my day when #MachineLearningScienceandTechnology is featured in the #JournalClub (@iopp-mlresearch.bsky.social). Thanks for sharing, @grynova.bsky.social 👏🏻😊
Latest #JournalClub by Liza Surzhikova visiting us from TU Braunschweig is on #activelearning and its uses in #chemistry www.grynova-ccc.org/journal-club...
November 12, 2025 at 1:57 PM
It always makes my day when #MachineLearningScienceandTechnology is featured in the #JournalClub (@iopp-mlresearch.bsky.social). Thanks for sharing, @grynova.bsky.social 👏🏻😊
Reposted by Pierpaolo Morgante (He/His)
I wonder if I should post more routinely that we do have monthly video meetings for anyone in the @fhi-aims.bsky.social community.
The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace.
#compchemsky (in case any FHI-aims users are there)
The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace.
#compchemsky (in case any FHI-aims users are there)
November 11, 2025 at 1:44 PM
I wonder if I should post more routinely that we do have monthly video meetings for anyone in the @fhi-aims.bsky.social community.
The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace.
#compchemsky (in case any FHI-aims users are there)
The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace.
#compchemsky (in case any FHI-aims users are there)
Reposted by Pierpaolo Morgante (He/His)
November 8, 2025 at 7:44 PM
Reposted by Pierpaolo Morgante (He/His)
Andrei Mihia @mareacaspica.bsky.social wrote a nice article on our AI for Science panel at the 12th Heidelberg Laureate Forum
scilogs.spektrum.de/hlf/is-ai-be...
scilogs.spektrum.de/hlf/is-ai-be...
Is AI Becoming a Scientific Collaborator, More Than a Tool?
We could be on the verge of a golden age for scientific discovery. Read more
scilogs.spektrum.de
November 7, 2025 at 2:02 PM
Andrei Mihia @mareacaspica.bsky.social wrote a nice article on our AI for Science panel at the 12th Heidelberg Laureate Forum
scilogs.spektrum.de/hlf/is-ai-be...
scilogs.spektrum.de/hlf/is-ai-be...
Reposted by Pierpaolo Morgante (He/His)
VAEs for molecular generation m: a novel take: arxiv.org/pdf/2511.02769
arxiv.org
November 6, 2025 at 4:28 PM
VAEs for molecular generation m: a novel take: arxiv.org/pdf/2511.02769
Reposted by Pierpaolo Morgante (He/His)
🚨 Job Alert
We're hiring our first Postdoc to work with us on our @erc.europa.eu Project on Generative AI for Particle Physics.
Check out the details below and don't hesitate to get in touch or spread the word!
Deadline: Nov 30th
inspirehep.net/jobs/3075448
We're hiring our first Postdoc to work with us on our @erc.europa.eu Project on Generative AI for Particle Physics.
Check out the details below and don't hesitate to get in touch or spread the word!
Deadline: Nov 30th
inspirehep.net/jobs/3075448
LinkedIn
This link will take you to a page that’s not on LinkedIn
lnkd.in
October 31, 2025 at 6:26 PM
🚨 Job Alert
We're hiring our first Postdoc to work with us on our @erc.europa.eu Project on Generative AI for Particle Physics.
Check out the details below and don't hesitate to get in touch or spread the word!
Deadline: Nov 30th
inspirehep.net/jobs/3075448
We're hiring our first Postdoc to work with us on our @erc.europa.eu Project on Generative AI for Particle Physics.
Check out the details below and don't hesitate to get in touch or spread the word!
Deadline: Nov 30th
inspirehep.net/jobs/3075448
Reposted by Pierpaolo Morgante (He/His)
New paper, with @rkhashmani.me @marielpettee.bsky.social @garrettmerz.bsky.social Hellen Qu. We introduce a framework for generating realistic, highly multimodal datasets with explicitly calculable mutual information. This is helpful for studying self-supervised learning
arxiv.org/abs/2510.21686
arxiv.org/abs/2510.21686
October 28, 2025 at 5:23 PM
New paper, with @rkhashmani.me @marielpettee.bsky.social @garrettmerz.bsky.social Hellen Qu. We introduce a framework for generating realistic, highly multimodal datasets with explicitly calculable mutual information. This is helpful for studying self-supervised learning
arxiv.org/abs/2510.21686
arxiv.org/abs/2510.21686
Reposted by Pierpaolo Morgante (He/His)
In last week’s #JournalClub, Stiv Llenga discusses the power of #xAI in #chemistry, feat. Müller, Doyle, @pschwllr.bsky.social @andrew.diffuse.one , Ruffin, and others www.grynova-ccc.org/journal-club...
October 28, 2025 at 6:02 PM
In last week’s #JournalClub, Stiv Llenga discusses the power of #xAI in #chemistry, feat. Müller, Doyle, @pschwllr.bsky.social @andrew.diffuse.one , Ruffin, and others www.grynova-ccc.org/journal-club...
Saddened to hear of the passing of Prof. Axel Becke. What he wrote in this article (pubs.aip.org/aip/jcp/arti..., @aip-publishing.bsky.social) is one of the reasons why I decided to pursue a doctorate in #compchem. Our community lost one of its giants
Perspective: Fifty years of density-functional theory in chemical physics
Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational p
pubs.aip.org
October 27, 2025 at 1:04 PM
Saddened to hear of the passing of Prof. Axel Becke. What he wrote in this article (pubs.aip.org/aip/jcp/arti..., @aip-publishing.bsky.social) is one of the reasons why I decided to pursue a doctorate in #compchem. Our community lost one of its giants
Reposted by Pierpaolo Morgante (He/His)
CQG continues to publish new articles in our 'Gravitational Wave Physics and Astrophysics Ten Years After GW150914
' collection - here's 'Gravitational waves from core-collapse supernovae with no electromagnetic counterparts
' by Jade Powell and Bernhard Müller
iopscience.iop.org/article/10.1...
' collection - here's 'Gravitational waves from core-collapse supernovae with no electromagnetic counterparts
' by Jade Powell and Bernhard Müller
iopscience.iop.org/article/10.1...
Classical and Quantum Gravity @ioppublishing.bsky.social is celebrating the 10th anniversary of the first Gravitational Wave detection with a focus issue guest edited by Katerina Chatziioannou and Peter Shawhan: iopscience.iop.org/collections/...
October 24, 2025 at 12:26 PM
CQG continues to publish new articles in our 'Gravitational Wave Physics and Astrophysics Ten Years After GW150914
' collection - here's 'Gravitational waves from core-collapse supernovae with no electromagnetic counterparts
' by Jade Powell and Bernhard Müller
iopscience.iop.org/article/10.1...
' collection - here's 'Gravitational waves from core-collapse supernovae with no electromagnetic counterparts
' by Jade Powell and Bernhard Müller
iopscience.iop.org/article/10.1...
Reposted by Pierpaolo Morgante (He/His)
🔥We're excited to announce a major milestone for the machine-learned interatomic potential (MLIP) ecosystem: TorchSim is moving to community ownership and governance through a partnership with Radical AI and the open-source community! TorchSim is an atomistic simulation engine built for the AI era.
October 15, 2025 at 7:06 PM
🔥We're excited to announce a major milestone for the machine-learned interatomic potential (MLIP) ecosystem: TorchSim is moving to community ownership and governance through a partnership with Radical AI and the open-source community! TorchSim is an atomistic simulation engine built for the AI era.
Reposted by Pierpaolo Morgante (He/His)
Recently published article in #MachineLearningEngineering
"Exploring model #generalizability from a novel perspective"
👉Read, download and cite here: ow.ly/wq2z50X9ziZ
From Sunyang Wang, Baodi Yu and Fanyong Meng, Institute of Process Engineering, Chinese Academy of Sciences
"Exploring model #generalizability from a novel perspective"
👉Read, download and cite here: ow.ly/wq2z50X9ziZ
From Sunyang Wang, Baodi Yu and Fanyong Meng, Institute of Process Engineering, Chinese Academy of Sciences
October 10, 2025 at 7:40 AM
Recently published article in #MachineLearningEngineering
"Exploring model #generalizability from a novel perspective"
👉Read, download and cite here: ow.ly/wq2z50X9ziZ
From Sunyang Wang, Baodi Yu and Fanyong Meng, Institute of Process Engineering, Chinese Academy of Sciences
"Exploring model #generalizability from a novel perspective"
👉Read, download and cite here: ow.ly/wq2z50X9ziZ
From Sunyang Wang, Baodi Yu and Fanyong Meng, Institute of Process Engineering, Chinese Academy of Sciences
Reposted by Pierpaolo Morgante (He/His)
Today’s #JournalClub from Gregor discusses accurate and affordable composite #DFT (3c) methods for molecules and materials from @grimmelab.bsky.social #compchem www.grynova-ccc.org/journal-club...
October 9, 2025 at 2:38 PM
Today’s #JournalClub from Gregor discusses accurate and affordable composite #DFT (3c) methods for molecules and materials from @grimmelab.bsky.social #compchem www.grynova-ccc.org/journal-club...
Reposted by Pierpaolo Morgante (He/His)
The 2025 #NobelPrize in Chemistry has been awarded to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.” Stay tuned for the full story to come! cen.acs.org/people/nobel...
#ChemNobel #Chem #Chemistry #chemsky 🧪
#ChemNobel #Chem #Chemistry #chemsky 🧪
The 2025 chemistry Nobel goes to MOFs
Susumu Kitagawa, Richard Robson and Omar M. Yaghi win the prize for developing metal–organic frameworks
cen.acs.org
October 8, 2025 at 10:12 AM
The 2025 #NobelPrize in Chemistry has been awarded to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.” Stay tuned for the full story to come! cen.acs.org/people/nobel...
#ChemNobel #Chem #Chemistry #chemsky 🧪
#ChemNobel #Chem #Chemistry #chemsky 🧪
Reposted by Pierpaolo Morgante (He/His)
Recently published in #MachineLearningEarth, enhancing seismic hazard assessment, using deep generative models
📑Read the research here: ow.ly/wrlk50X5ssw
From Ravi Kanth Sriwastav et al (Indian Institute of Technology Madras)
📑Read the research here: ow.ly/wrlk50X5ssw
From Ravi Kanth Sriwastav et al (Indian Institute of Technology Madras)
October 2, 2025 at 9:31 AM
Recently published in #MachineLearningEarth, enhancing seismic hazard assessment, using deep generative models
📑Read the research here: ow.ly/wrlk50X5ssw
From Ravi Kanth Sriwastav et al (Indian Institute of Technology Madras)
📑Read the research here: ow.ly/wrlk50X5ssw
From Ravi Kanth Sriwastav et al (Indian Institute of Technology Madras)
Reposted by Pierpaolo Morgante (He/His)
📢Several PhD and Postdoc positions in my group (focusing on AI for Scientific Discovery in Physics) at @unituebingen.bsky.social
If you are excited about using AI to design new ways for observing the universe, please apply here: uni-tuebingen.de/en/128980#c2...
If you are excited about using AI to design new ways for observing the universe, please apply here: uni-tuebingen.de/en/128980#c2...
October 1, 2025 at 11:43 PM
📢Several PhD and Postdoc positions in my group (focusing on AI for Scientific Discovery in Physics) at @unituebingen.bsky.social
If you are excited about using AI to design new ways for observing the universe, please apply here: uni-tuebingen.de/en/128980#c2...
If you are excited about using AI to design new ways for observing the universe, please apply here: uni-tuebingen.de/en/128980#c2...
Woohoo!! Delighted to see this on @iopp-quantum.bsky.social! Thank you so much, @thematterlab.bsky.social, for publishing with us 🥳 #QuantumScienceandTechnology
Excited to share our new article: “Quantum algorithm for vibronic dynamics: case study on singlet fission solar cell design”, now published in Quantum Science and Technology!
📜 Paper: doi.org/10.1088/2058...
📝 Blog post overview: pennylane.ai/blog/2025/02...
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📜 Paper: doi.org/10.1088/2058...
📝 Blog post overview: pennylane.ai/blog/2025/02...
[1/8]
September 30, 2025 at 5:07 PM
Woohoo!! Delighted to see this on @iopp-quantum.bsky.social! Thank you so much, @thematterlab.bsky.social, for publishing with us 🥳 #QuantumScienceandTechnology
Reposted by Pierpaolo Morgante (He/His)
Recently published #PerspectiveArticle in #MachineLearningEngineering
Discover work on building a systematic, scalable framework for Engineering AI
Read here: ow.ly/8PN250WHGNn
By Jay Lee, Hanqi Su, Dai-Yan Ji and Takanobu Minami
#AIFramework #AIinEngineering #AppliedMachineLearning
Discover work on building a systematic, scalable framework for Engineering AI
Read here: ow.ly/8PN250WHGNn
By Jay Lee, Hanqi Su, Dai-Yan Ji and Takanobu Minami
#AIFramework #AIinEngineering #AppliedMachineLearning
September 26, 2025 at 8:55 AM
Recently published #PerspectiveArticle in #MachineLearningEngineering
Discover work on building a systematic, scalable framework for Engineering AI
Read here: ow.ly/8PN250WHGNn
By Jay Lee, Hanqi Su, Dai-Yan Ji and Takanobu Minami
#AIFramework #AIinEngineering #AppliedMachineLearning
Discover work on building a systematic, scalable framework for Engineering AI
Read here: ow.ly/8PN250WHGNn
By Jay Lee, Hanqi Su, Dai-Yan Ji and Takanobu Minami
#AIFramework #AIinEngineering #AppliedMachineLearning
Reposted by Pierpaolo Morgante (He/His)
🔥 Today we announce the Meta OMol25 Electronic Structures Dataset - 500 TB of molecular data in collaboration with the AI at Meta team.
Access Details: github.com/facebookrese...
Access Details: github.com/facebookrese...
September 24, 2025 at 4:41 PM
🔥 Today we announce the Meta OMol25 Electronic Structures Dataset - 500 TB of molecular data in collaboration with the AI at Meta team.
Access Details: github.com/facebookrese...
Access Details: github.com/facebookrese...
Reposted by Pierpaolo Morgante (He/His)
Guest Post: Classifying AI Use in Manuscript Preparation – A Recommendation scholarlykitchen.sspnet.org/2025/09/23/g...
Guest Post: Classifying AI Use in Manuscript Preparation – A Recommendation - The Scholarly Kitchen
The STM Association offers a classification scheme for the various possible uses of AI, including GenAI, in the preparation of manuscripts.
scholarlykitchen.sspnet.org
September 23, 2025 at 11:12 AM
Guest Post: Classifying AI Use in Manuscript Preparation – A Recommendation scholarlykitchen.sspnet.org/2025/09/23/g...
Reposted by Pierpaolo Morgante (He/His)
Thank you UW–Madison for this great honor! In 2016 I changed my group to AI4Science and went all-in on deep learning solutions for the molecular sciences. Best decision of my career in hindsight. Amazing what's become of that field - now AI for Science is a @msftresearch.bsky.social lab.
Congratulations to Frank Noé, Partner Research Manager at Microsoft Research AI for Science, who received the 2025–2026 Joseph O. Hirschfelder Prize in Theoretical Chemistry for pioneering contributions at the interface of AI and chemistry. msft.it/6015sqq4R
September 24, 2025 at 5:16 AM
Thank you UW–Madison for this great honor! In 2016 I changed my group to AI4Science and went all-in on deep learning solutions for the molecular sciences. Best decision of my career in hindsight. Amazing what's become of that field - now AI for Science is a @msftresearch.bsky.social lab.
Reposted by Pierpaolo Morgante (He/His)
Is scale all you need? Or is there still a role for incorporating domain knowledge and inductive bias? While I was in Heidelberg, I took some time to write a short essay on this question called "The Bittersweet Lesson".
theoryandpractice.org/2025/09/The%... #HLF25
theoryandpractice.org/2025/09/The%... #HLF25
September 22, 2025 at 3:49 PM
Is scale all you need? Or is there still a role for incorporating domain knowledge and inductive bias? While I was in Heidelberg, I took some time to write a short essay on this question called "The Bittersweet Lesson".
theoryandpractice.org/2025/09/The%... #HLF25
theoryandpractice.org/2025/09/The%... #HLF25