Aniruddha Seal
@aniruddha.bsky.social
UChicago Theoretical Chemistry PhD Student
https://sites.google.com/view/aniseal/
https://sites.google.com/view/aniseal/
Pinned
Aniruddha Seal
@aniruddha.bsky.social
· May 20
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant multiconfigurational...
arxiv.org
Excited to share my first preprint from grad school!
Working with @gagliardilaura.bsky.social and Parrinello Group, we introduce WASP-the Weighted Active Space Protocol, a method to enable multireference-quality ML potentials for transition metal-based catalysis. #compchem
arxiv.org/abs/2505.10505
Working with @gagliardilaura.bsky.social and Parrinello Group, we introduce WASP-the Weighted Active Space Protocol, a method to enable multireference-quality ML potentials for transition metal-based catalysis. #compchem
arxiv.org/abs/2505.10505
Reposted by Aniruddha Seal
Our latest Best Practices article "Developing Monte Carlo Methodologies in Molecular Simulations" is out now and describes how to derive acceptance probabilities for a variety of Monte Carlo moves:
doi.org/10.33011/liv...
#compchem
doi.org/10.33011/liv...
#compchem
August 11, 2025 at 6:32 PM
Our latest Best Practices article "Developing Monte Carlo Methodologies in Molecular Simulations" is out now and describes how to derive acceptance probabilities for a variety of Monte Carlo moves:
doi.org/10.33011/liv...
#compchem
doi.org/10.33011/liv...
#compchem
Reposted by Aniruddha Seal
Hey #chemsky and #compchemsky - we're welcoming submissions to this @pccp.rsc.org Festschrift on topics including:
• Molecular reaction dynamics
• Computational chemical dynamics
• Potential energy surfaces & free energy landscapes
• Electronic structure theory & computation
• Molecular reaction dynamics
• Computational chemical dynamics
• Potential energy surfaces & free energy landscapes
• Electronic structure theory & computation
We're welcoming submissions to a new Festschrift focusing on the structure and dynamics of chemical systems in honour of N Sathyamurthy for his 75th birthday!
Submission deadline 30 November 2025
Find out more about the collection's scope and details at blogs.rsc.org/cp/2025/06/3...
Submission deadline 30 November 2025
Find out more about the collection's scope and details at blogs.rsc.org/cp/2025/06/3...
June 30, 2025 at 1:25 PM
Hey #chemsky and #compchemsky - we're welcoming submissions to this @pccp.rsc.org Festschrift on topics including:
• Molecular reaction dynamics
• Computational chemical dynamics
• Potential energy surfaces & free energy landscapes
• Electronic structure theory & computation
• Molecular reaction dynamics
• Computational chemical dynamics
• Potential energy surfaces & free energy landscapes
• Electronic structure theory & computation
Reposted by Aniruddha Seal
🚀 Strong correlation is the Everest of quantum chemistry. Next to the coupled cluster highway, the multireference molecular terrain is underserved—gravel roads and promenades. With Orbformer, we're building a new infrastructure by marrying neural network wavefunctions with cost amortization at scale
I am very happy to share Orbformer, a foundation model for wavefunctions using deep QMC that offers a route to tackle strongly correlated quantum states!
arxiv.org/abs/2506.19960 (1/n)
arxiv.org/abs/2506.19960 (1/n)
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential method...
arxiv.org
June 26, 2025 at 9:15 AM
🚀 Strong correlation is the Everest of quantum chemistry. Next to the coupled cluster highway, the multireference molecular terrain is underserved—gravel roads and promenades. With Orbformer, we're building a new infrastructure by marrying neural network wavefunctions with cost amortization at scale
If you’re at CTEST and interested in training MLPs with multi-reference electronic structure, check out Laura’s talk on our Weighted Active Space protocol
#compchem
#compchem
This month's CTEST-2025 meeting at the Carlsberg Academy in Copenhagen is fast approaching. Our website now includes a programme and a list of all talks:
www.ctest2025.com/programme
I believe we still have a few vacant spots left for poster presentations. Write me an e-mail if you're interested.
www.ctest2025.com/programme
I believe we still have a few vacant spots left for poster presentations. Write me an e-mail if you're interested.
CTEST-2025 - Programme
Scientific Programme
www.ctest2025.com
June 18, 2025 at 9:52 PM
If you’re at CTEST and interested in training MLPs with multi-reference electronic structure, check out Laura’s talk on our Weighted Active Space protocol
#compchem
#compchem
Reposted by Aniruddha Seal
Review alert! Our review in Chemical Physics Reviews describes ~25 years of work on ultrafast dynamics in transition metal carbonyls, revealing insights into excited state pathways and ligand loss mechanisms in these exemplary organometallic molecules.
doi.org/10.1063/5.02...
doi.org/10.1063/5.02...
Ultrafast photochemistry of gas-phase transition metal carbonyls
Organometallic photochemistry lies at the heart of photochemical energy conversions in applications such as photocatalysis, photovoltaic cells, and luminescent
doi.org
June 4, 2025 at 2:06 PM
Review alert! Our review in Chemical Physics Reviews describes ~25 years of work on ultrafast dynamics in transition metal carbonyls, revealing insights into excited state pathways and ligand loss mechanisms in these exemplary organometallic molecules.
doi.org/10.1063/5.02...
doi.org/10.1063/5.02...
Reposted by Aniruddha Seal
In today’s #Journal_Club Stiv Llenga reviews #quantum-inspired #representations #ML #chemistry feat. papers by Miller, von Lilienfeld, @insilphotochem.bsky.social, Penfold, Ribas-Arino, @corminboeuf-lab.bsky.social et al. www.grynova-ccc.org/journal-club...
May 29, 2025 at 4:02 PM
In today’s #Journal_Club Stiv Llenga reviews #quantum-inspired #representations #ML #chemistry feat. papers by Miller, von Lilienfeld, @insilphotochem.bsky.social, Penfold, Ribas-Arino, @corminboeuf-lab.bsky.social et al. www.grynova-ccc.org/journal-club...
Excited to share my first preprint from grad school!
Working with @gagliardilaura.bsky.social and Parrinello Group, we introduce WASP-the Weighted Active Space Protocol, a method to enable multireference-quality ML potentials for transition metal-based catalysis. #compchem
arxiv.org/abs/2505.10505
Working with @gagliardilaura.bsky.social and Parrinello Group, we introduce WASP-the Weighted Active Space Protocol, a method to enable multireference-quality ML potentials for transition metal-based catalysis. #compchem
arxiv.org/abs/2505.10505
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant multiconfigurational...
arxiv.org
May 20, 2025 at 12:08 PM
Excited to share my first preprint from grad school!
Working with @gagliardilaura.bsky.social and Parrinello Group, we introduce WASP-the Weighted Active Space Protocol, a method to enable multireference-quality ML potentials for transition metal-based catalysis. #compchem
arxiv.org/abs/2505.10505
Working with @gagliardilaura.bsky.social and Parrinello Group, we introduce WASP-the Weighted Active Space Protocol, a method to enable multireference-quality ML potentials for transition metal-based catalysis. #compchem
arxiv.org/abs/2505.10505
Reposted by Aniruddha Seal
The paper describing our community effort to collect and organize #plumed tutorials has been published in the Journal of Chemical Physics, as part of the Michele Parrinello Festschrift! doi.org/10.1063/5.02...
PLUMED Tutorials: A collaborative, community-driven learning ecosystem
In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes
doi.org
March 4, 2025 at 2:13 PM
The paper describing our community effort to collect and organize #plumed tutorials has been published in the Journal of Chemical Physics, as part of the Michele Parrinello Festschrift! doi.org/10.1063/5.02...
Reposted by Aniruddha Seal
It started as X discussion in Aug 2024. Now it's a preprint:
When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments
🧪#compchem doi.org/10.26434/che...
When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments
🧪#compchem doi.org/10.26434/che...
When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments
For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from t...
doi.org
March 1, 2025 at 5:13 AM
It started as X discussion in Aug 2024. Now it's a preprint:
When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments
🧪#compchem doi.org/10.26434/che...
When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments
🧪#compchem doi.org/10.26434/che...
Reposted by Aniruddha Seal
We've made a short animation summarizing the research!
t.co/zXyiQqseBh
t.co/zXyiQqseBh
February 28, 2025 at 11:08 AM
We've made a short animation summarizing the research!
t.co/zXyiQqseBh
t.co/zXyiQqseBh
Reposted by Aniruddha Seal
Very excited today to give the inaugural lecture of the Solvay Chair in Chemistry for 2025. www.solvayinstitutes.be/html/chair.h...
Solvay Institutes
www.solvayinstitutes.be
January 28, 2025 at 8:26 AM
Very excited today to give the inaugural lecture of the Solvay Chair in Chemistry for 2025. www.solvayinstitutes.be/html/chair.h...
Reposted by Aniruddha Seal
Our latest multiconfiguration pair-density functional MC23 www.pnas.org/doi/abs/10.1... has been featured also for non experts pme.uchicago.edu/news/new-met...
New method improves quantum chemistry simulations
pme.uchicago.edu
January 14, 2025 at 1:23 PM
Our latest multiconfiguration pair-density functional MC23 www.pnas.org/doi/abs/10.1... has been featured also for non experts pme.uchicago.edu/news/new-met...
Reposted by Aniruddha Seal
How I've been generating nice equations in google slides:
January 11, 2025 at 7:33 PM
How I've been generating nice equations in google slides:
Reposted by Aniruddha Seal
“Biomolecular condensates control and are defined by RNA–RNA interactions that arise in viral replication”. New results from a wonderful collaboration with @gladfelterlab.bsky.social and Christine Roden (who just started her lab at University of Montreal!!)
www.biorxiv.org/content/10.1...
www.biorxiv.org/content/10.1...
Biomolecular condensates control and are defined by RNA-RNA interactions that arise in viral replication
Cells must limit RNA-RNA interactions to avoid irreversible RNA entanglement. Cells may prevent deleterious RNA-RNA interactions by genome organization to avoid complementarity however, RNA viruses ge...
www.biorxiv.org
December 26, 2024 at 2:30 PM
“Biomolecular condensates control and are defined by RNA–RNA interactions that arise in viral replication”. New results from a wonderful collaboration with @gladfelterlab.bsky.social and Christine Roden (who just started her lab at University of Montreal!!)
www.biorxiv.org/content/10.1...
www.biorxiv.org/content/10.1...
Reposted by Aniruddha Seal
A great day for computational structural biology!
2024 Nobel Prize lectures in chemistry by David Baker, Demis Hassabis and John Jumper:
www.youtube.com/watch?v=HnT1...
🧪🧬
2024 Nobel Prize lectures in chemistry by David Baker, Demis Hassabis and John Jumper:
www.youtube.com/watch?v=HnT1...
🧪🧬
2024 Nobel Prize lectures in chemistry | David Baker, Demis Hassabis and John Jumper
YouTube video by Nobel Prize
www.youtube.com
December 8, 2024 at 6:08 PM
A great day for computational structural biology!
2024 Nobel Prize lectures in chemistry by David Baker, Demis Hassabis and John Jumper:
www.youtube.com/watch?v=HnT1...
🧪🧬
2024 Nobel Prize lectures in chemistry by David Baker, Demis Hassabis and John Jumper:
www.youtube.com/watch?v=HnT1...
🧪🧬
Reposted by Aniruddha Seal
December 6, 2024 at 3:48 PM
Thrilled to contribute to this work! Check out our tutorial on discovering Permutationally Invariant collective variables with PINES, alongside many other fantastic resources in this collection from the Plumed community! #compchem
📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at www.plumed-tutorials.org
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, ef...
arxiv.org
December 7, 2024 at 3:51 PM
Thrilled to contribute to this work! Check out our tutorial on discovering Permutationally Invariant collective variables with PINES, alongside many other fantastic resources in this collection from the Plumed community! #compchem
Reposted by Aniruddha Seal
Excited to share our latest work on enzyme catalysis using ML-based collective variables (ML-CVs)! 🚀🎉
Using α-amylase as a model, we applied ML-CVs to link reactive conformations to catalytic activity across different sugars.
#SudipDas #RNeves #MRamos #MParrinello
www.pnas.org/doi/abs/10.1...
Using α-amylase as a model, we applied ML-CVs to link reactive conformations to catalytic activity across different sugars.
#SudipDas #RNeves #MRamos #MParrinello
www.pnas.org/doi/abs/10.1...
PNAS
Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans...
www.pnas.org
December 3, 2024 at 9:30 PM
Excited to share our latest work on enzyme catalysis using ML-based collective variables (ML-CVs)! 🚀🎉
Using α-amylase as a model, we applied ML-CVs to link reactive conformations to catalytic activity across different sugars.
#SudipDas #RNeves #MRamos #MParrinello
www.pnas.org/doi/abs/10.1...
Using α-amylase as a model, we applied ML-CVs to link reactive conformations to catalytic activity across different sugars.
#SudipDas #RNeves #MRamos #MParrinello
www.pnas.org/doi/abs/10.1...
Reposted by Aniruddha Seal
On the connection between the Exact Factorization and the Born-Huang representation of the molecular wavefunction
Authors: Peter Schürger, Yorick Lassmann, Federica Agostini, Basile Curchod
DOI: 10.26434/chemrxiv-2024-1819d
Authors: Peter Schürger, Yorick Lassmann, Federica Agostini, Basile Curchod
DOI: 10.26434/chemrxiv-2024-1819d
December 3, 2024 at 12:47 PM
On the connection between the Exact Factorization and the Born-Huang representation of the molecular wavefunction
Authors: Peter Schürger, Yorick Lassmann, Federica Agostini, Basile Curchod
DOI: 10.26434/chemrxiv-2024-1819d
Authors: Peter Schürger, Yorick Lassmann, Federica Agostini, Basile Curchod
DOI: 10.26434/chemrxiv-2024-1819d
Reposted by Aniruddha Seal
If you're curious about quantum computing and want to learn the basics, check out the "Quantum Quest" created by me and Michael Walter!
www.quantum-quest.org/material
www.quantum-quest.org/material
The Quantum Quest - Material
www.quantum-quest.org
November 30, 2024 at 9:05 AM
If you're curious about quantum computing and want to learn the basics, check out the "Quantum Quest" created by me and Michael Walter!
www.quantum-quest.org/material
www.quantum-quest.org/material
Reposted by Aniruddha Seal
All cells are encapsulated by a membrane of complex lipidic composition, right?
Not anymore! @JamesSaenz.bsky.social et al. show that a ‘minimal’ bacterial cell only needs 2 lipid species
#microNatComms #Microbiology #CellBiology #lipids
Read the paper:
www.nature.com/artic...
Not anymore! @JamesSaenz.bsky.social et al. show that a ‘minimal’ bacterial cell only needs 2 lipid species
#microNatComms #Microbiology #CellBiology #lipids
Read the paper:
www.nature.com/artic...
A tuneable minimal cell membrane reveals that two lipid species suffice for life
Nature Communications - All cells are encapsulated by a membrane of complex lipidic composition, and understanding the roles of different lipids in membrane function is experimentally challenging...
www.nature.com
November 29, 2024 at 4:58 PM
All cells are encapsulated by a membrane of complex lipidic composition, right?
Not anymore! @JamesSaenz.bsky.social et al. show that a ‘minimal’ bacterial cell only needs 2 lipid species
#microNatComms #Microbiology #CellBiology #lipids
Read the paper:
www.nature.com/artic...
Not anymore! @JamesSaenz.bsky.social et al. show that a ‘minimal’ bacterial cell only needs 2 lipid species
#microNatComms #Microbiology #CellBiology #lipids
Read the paper:
www.nature.com/artic...
Reposted by Aniruddha Seal
What is a paper that has changed your view or direction research?
I am searching for inspiring gems.
For me, it was the 2013 IBM paper on Computational Creativity. It showed that computers can be used in entirely different ways in Science, which was a complete eye-opener:
arxiv.org/abs/1311.1213
I am searching for inspiring gems.
For me, it was the 2013 IBM paper on Computational Creativity. It showed that computers can be used in entirely different ways in Science, which was a complete eye-opener:
arxiv.org/abs/1311.1213
A Big Data Approach to Computational Creativity
Computational creativity is an emerging branch of artificial intelligence that places computers in the center of the creative process. Broadly, creativity involves a generative step to produce many id...
arxiv.org
November 27, 2024 at 5:26 AM
What is a paper that has changed your view or direction research?
I am searching for inspiring gems.
For me, it was the 2013 IBM paper on Computational Creativity. It showed that computers can be used in entirely different ways in Science, which was a complete eye-opener:
arxiv.org/abs/1311.1213
I am searching for inspiring gems.
For me, it was the 2013 IBM paper on Computational Creativity. It showed that computers can be used in entirely different ways in Science, which was a complete eye-opener:
arxiv.org/abs/1311.1213
Reposted by Aniruddha Seal
A fully funded PhD position in my research group is available.
Details on our research can be found here: www.nurd.org.uk
The project would suit anyone with an MSci in chemistry or physics with an interest/experience in reaction dynamics, ultrafast laser spectroscopy, and instrument development
Details on our research can be found here: www.nurd.org.uk
The project would suit anyone with an MSci in chemistry or physics with an interest/experience in reaction dynamics, ultrafast laser spectroscopy, and instrument development
November 20, 2024 at 9:35 PM
A fully funded PhD position in my research group is available.
Details on our research can be found here: www.nurd.org.uk
The project would suit anyone with an MSci in chemistry or physics with an interest/experience in reaction dynamics, ultrafast laser spectroscopy, and instrument development
Details on our research can be found here: www.nurd.org.uk
The project would suit anyone with an MSci in chemistry or physics with an interest/experience in reaction dynamics, ultrafast laser spectroscopy, and instrument development
Reposted by Aniruddha Seal
