Aniruddha Seal

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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

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

🚀 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

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

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...

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...

Huge thanks to the amazing collaborators Simone, Matthew, Luigi, Umberto, Andy —for pushing the boundaries of ML and electronic structure in catalysis.

Feedback and comments welcome!

3/ We applied this framework to C–H activation catalyzed by a transition metal carbide. Training MLPs on MC-PDFT data lets us simulate long-timescale catalytic dynamics with multireference accuracy—something not achievable with standard methods.

2/ Sampling is just as critical as accuracy. We combine WASP with enhanced sampling (OPES) and active learning (DEAL) to efficiently generate a minimal, diverse training set—capturing key regions like transition states while keeping data cost low.

1/ Multireference methods like MC-PDFT are key for strongly correlated systems, but training MLPs requires a consistent active space across diverse, uncorrelated geometries. WASP solves this using a weighted sum of MO coefficients to generate consistent initial guesses.

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...

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

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

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...

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...

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...

We've made a short animation summarizing the research!
t.co/zXyiQqseBh

Very excited today to give the inaugural lecture of the Solvay Chair in Chemistry for 2025. www.solvayinstitutes.be/html/chair.h...

New method improves quantum chemistry simulations

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...

How I've been generating nice equations in google slides:

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...

“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...

2024 Nobel Prize lectures in chemistry | David Baker, Demis Hassabis and John Jumper YouTube video by Nobel Prize

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...

🧪🧬

go.bsky.app/4HD8BE7

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

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...

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

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

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...

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...

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...

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

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

Quantum Chemistry in Drug Discovery How it's used at present, and opportunities for the future.

rowansci.substack.com/p/quantum-ch...

First came the crystals, then the quasicrystals, and then the *gyromorphs*, the ideal isotropic bandgap material

Learn about correlated disorder with delta peaks in our new preprint "Gyromorphs: a new class of functional disordered materials". arxiv.org/abs/2410.09023

#Skyprint below