PhysChem + ML | Assistant Prof. at McMasterU | 🇲🇽 emigrant living in 🇨🇦 | Amateur cyclist on weekends | views my own https://chemai-lab.com/https://bsky.app/profile/rovargash.bsky.socialhttps://bsky.app/profile/rovargash.bsky.social/post/3md26bre5522xThanks to Asma's hard work, molpipx is now pip-installable and has a comprehensive documentation website! 🎉 pip install molpipx 📖 Docs: lnkd.in/em6NTsNr 🔗 GitHub: lnkd.in/gHeNnCqg @compchem.bsky.social https://lnkd.in/em6NTsNr22 Jan 2026 21:52 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3md26bre5522xhttps://bsky.app/profile/rovargash.bsky.social/post/3mcuf6gezjk25🚀 Call for Students & Postdocs 🗓 Deadline: Feb 3 I’m scouting talented students & postdocs interested in ML for Materials and ML for Quantum Science for potential training & research opportunities under CIRTA at @McMasterCCB Interest form: https://forms.gle/uV7fLhokmTCsvFx37 #compchem20 Jan 2026 14:40 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3mcuf6gezjk25https://bsky.app/profile/rovargash.bsky.social/post/3m7swdeea6k27Congrats to Carlos for getting his paper accepted at JCTC @pubs.acs.org #compchem #bayesopt arxiv.org/abs/2506.22533 https://arxiv.org/abs/2506.2253312 Dec 2025 20:26 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3m7swdeea6k27https://bsky.app/profile/rovargash.bsky.social/post/3m3e5hijd3s2q🔥 Fresh out of the arXiv oven — new work from the ChemAI-Lab! “Spectral Analysis of Molecular Kernels: When Richer Features Do Not Guarantee Better Generalization” 👉 arxiv.org/abs/2510.14217 #compchem @mcmasteruniversity.bsky.social @bimr-mcmaster.bsky.social https://arxiv.org/abs/2510.1421717 Oct 2025 01:43 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3m3e5hijd3s2qhttps://bsky.app/profile/rovargash.bsky.social/post/3m3e5hijd3s2q🔥 Fresh out of the arXiv oven — new work from the ChemAI-Lab! “Spectral Analysis of Molecular Kernels: When Richer Features Do Not Guarantee Better Generalization” 👉 arxiv.org/abs/2510.14217 #compchem @mcmasteruniversity.bsky.social @bimr-mcmaster.bsky.social https://arxiv.org/abs/2510.1421717 Oct 2025 01:43 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3m3e5hijd3s2qhttps://bsky.app/profile/rovargash.bsky.social/post/3m22nw3p2xk2u🚨 New paper accepted at #NeurIPS2025 #ML4Phys! We propose Meta-Learning Fourier Neural Operators to approximate inverse Hessians for variational data assimilation. https://arxiv.org/abs/2509.2294930 Sep 2025 13:45 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3m22nw3p2xk2uhttps://bsky.app/profile/rovargash.bsky.social/post/3lzgiu4q5vc2m🚨 New on arXiv! We adapt GFlowNets for measurement optimization in quantum computing Generative, diverse, & hardware-aware groupings → fewer shots, flexible trade-offs. 📄 arxiv.org/abs/2509.15486 @ishume.bsky.social #compchem #chemsky22 Sep 2025 13:21 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lzgiu4q5vc2mhttps://bsky.app/profile/rovargash.bsky.social/post/3lw5bvymngs2bExciting news! 🎉 My student, @ishume.bsky.social , has been selected as one of the 2025 @sandboxaq.bsky.social Scholarship Recipients! We can’t wait to show you what GenAI can do for quantum computing, stay tuned!! https://www.sandboxaq.com/company/scholarships @mcmasteruniversity.bsky.social11 Aug 2025 17:08 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lw5bvymngs2bhttps://bsky.app/profile/rovargash.bsky.social/post/3lt2latamss2c🚀BayesOpt for "large" Coarse-Grained Models! BayesOpt enabled the optimization of a 41-parameter CG model without traditional heuristics or task decomposition. arxiv.org/abs/2506.22533 #compchem #AI4Science #machinelearning https://arxiv.org/abs/2506.2253303 Jul 2025 11:01 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lt2latamss2chttps://bsky.app/profile/rovargash.bsky.social/post/3lnxmeix6bc27Congratulations to the new PhD @guillemsimeon.bsky.social !! From a NEURIPS poster discussion to being invited to his PhD exam!!29 Apr 2025 15:37 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lnxmeix6bc27https://bsky.app/profile/rovargash.bsky.social/post/3lmrva65b7s2bHappy Quantum Day??14 Apr 2025 15:35 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lmrva65b7s2bhttps://bsky.app/profile/rovargash.bsky.social/post/3llhof6e7ws2u28 Mar 2025 20:40 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3llhof6e7ws2uhttps://bsky.app/profile/rovargash.bsky.social/post/3lji24vuzds2d:) [contains quote post or other embedded content]03 Mar 2025 13:20 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lji24vuzds2dhttps://bsky.app/profile/rovargash.bsky.social/post/3linw5bv66k2tClaro que tengo un poco de nervios de mi plática mañana! Pero tmb ando bn emocionado!!! :)21 Feb 2025 04:00 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3linw5bv66k2thttps://bsky.app/profile/rovargash.bsky.social/post/3li6bve54f22iEl próximo viernes en el Instituto de Física en mi amada UNAM!!14 Feb 2025 22:47 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3li6bve54f22ihttps://bsky.app/profile/rovargash.bsky.social/post/3lh2pkaqka22i🎉🪅Congrats to Asma and Manuel for getting MOLPIPx accepted in JChemPhys!! 📜: arxiv.org/abs/2411.17011 🖥️: https://github.com/ChemAI-Lab/molpipx/ #compchem https://arxiv.org/abs/2411.1701131 Jan 2025 19:16 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lh2pkaqka22ihttps://bsky.app/profile/rovargash.bsky.social/post/3lgbnq4pdpk2pNo table was burned during this demo :) #chemistry21 Jan 2025 20:07 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lgbnq4pdpk2phttps://bsky.app/profile/rovargash.bsky.social/post/3lfq3qn4gjs2pSometimes I’m allowed to blew up things in my job! #chemistry14 Jan 2025 20:30 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lfq3qn4gjs2phttps://bsky.app/profile/rovargash.bsky.social/post/3lf3tg433ms2pThe first lecture in front of 300ish students is always a humbling experience!!06 Jan 2025 19:07 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lf3tg433ms2phttps://bsky.app/profile/rovargash.bsky.social/post/3lekkgana2s2zI’m also interested in this JAX #jax #machinelearning30 Dec 2024 22:11 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lekkgana2s2zhttps://bsky.app/profile/rovargash.bsky.social/post/3ldedlqnm5k2g🚨 if you are interested on GFlowNets for the electronic structure problem and NISQ, come chat with us at the #ml4ps2024 #NeurIPS2024 @ML4PhyS 📃 doi.org/10.48550/arXiv… @ishume9415 Dec 2024 17:28 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3ldedlqnm5k2ghttps://bsky.app/profile/rovargash.bsky.social/post/3ldcaksu5mc2o🚨Come chat with us about SPECTRA-to-MOLECULE !! Kudos to the team and @rudra_sondhi #AI4MAT at #nuerips2024 doi.org/10.26434/chemr…14 Dec 2024 21:28 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3ldcaksu5mc2ohttps://bsky.app/profile/rovargash.bsky.social/post/3lcyclqyizc2cPoster 167: Stop by and chat with us @ishume.bsky.social about our GFlowNets approach for Hamiltonian decomposition :) arxiv.org/abs/2410.16041 #compchem [contains quote post or other embedded content]10 Dec 2024 22:38 +0000at://did:plc:pwj4yp22wpoozjs655ixnykf/app.bsky.feed.post/3lcyclqyizc2c