@simplaix.bsky.social
Cooperation of @hitsters.bsky.social, @uniheidelberg.bsky.social & @kit.edu on bridging scales from molecules to molecular materials by multiscale simulation & machinelearning
Do you have an ambitious research idea that you would like to pursue independently? The HITS #IndependentPostdocProgram is looking for an outstanding early-career researcher with a passion for interdisciplinary research. Location: Heidelberg, Germany Application deadline: 1 November 2026
Congratulations 🎉 to SIMPLAIX PI Fred Hamprecht on receiving an ERC Advanced Grant for his project “Learning Orbital-Free Density Functional Theory”. 👏 www.h-its.org/2026/06/25/s...
ERC Advanced Grant for SIMPLAIX-PI Fred Hamprecht - HITS
SIMPLAIX-PI Fred Hamprecht from the Interdisciplinary Center for Scientific Computing of Heidelberg University (IWR) has received an ERC Advanced Grant for ...
h-its.org
We thank Gábor Csányi for delivering an excellent talk on “MACE Force Field Models for the Periodic Table” at IWR last week. If you missed the talk, you can watch the recording here: www.youtube.com/watch?v=tFD8... © IWR / Heidelberg University
Now on YouTube: Gábor Csányi on "MACE Force Field Models for the Periodic Table" This talk was an IWR, Ellis (@ellisheidelberg.bsky.social), #SIMPLAIX Joint-Colloquium. You can listen to the talk here: www.youtube.com/watch?v=tFD8...
IWR, EllIS, SIMPLAIX Joint-Colloquium: Gábor Csányi on MACE Force Field Models for Periodic Table
YouTube video by TheHITSters
youtube.com
R E M I N D E R 👇 Today: Joint Colloquium with Gábor Csányi at 4.15PM - Mathematikon Heidelberg
@simplaix.bsky.social · 3mo agoComing up: IWR, EllIS, SIMPLAIX Joint Colloquium Gábor Csányi on "MACE Force Field Models for the Periodic Table" When: 21 May, 4.15-5.15 PM Where: Mathematikon Heidelberg Conference Room 5/104, 5th Floor For more information, click the link below: www.h-its.org/de/event/joi...
Coming up: IWR, EllIS, SIMPLAIX Joint Colloquium Gábor Csányi on "MACE Force Field Models for the Periodic Table" When: 21 May, 4.15-5.15 PM Where: Mathematikon Heidelberg Conference Room 5/104, 5th Floor For more information, click the link below: www.h-its.org/de/event/joi...
IWR, EllIS, SIMPLAIX - Joint Colloquium - Gábor Csányi: MACE Force Field Models for the Periodic Table - HITS gGmbH
by Gábor Csányi Director Max Planck Institute for Polymer Research (MPI-P) I will report on our latest ...
h-its.org
Thanks to all the speakers and participants who made this year’s SIMPLAIX Workshop such a success. We’re already looking forward to #SIMPLAIX27 next year – see you there! 🙂 Photo © HITS
The #SIMPLAIX26 Workshop ended just as good as it started! Today, we heard talks by Ilyes Batatia, Pratyush Tiwary and Tobias Kaczun, chaired by Fred Hamprecht during session 7.
The 2nd day of #SIMPLAIX26 was another memorable one! The 3rd session was chaired by Pascal Friederich. Fernanda Duarte, Luca Ghiringhelli and Niccolo Di Eugenio delivered the talks for this session, varying from condensed-phase reactivity to parsimonious models and radiation damage analysis.
The 4th SIMPLAIX Workshop is underway and what a successful kickoff! Session 1 included: - A welcome speech by Rebecca Wade - Talks by Alex Tkatchenko, Torben Berndt and Van-Quan Vuong, chaired by Tristan Bereau Here are some first impressions.
Last chance to register! 📣 Registration for the 4th SIMPLAIX Workshop closes tomorrow, 10 April 2026. Secure your spot now and join leading researchers at the intersection of #ML and multiscale molecular modeling. 🔗 Register now: simplaix-workshop2026.h-its.org/registration/ #SIMPLAIX26
@simplaix.bsky.social · 6mo agoRegistration is now open for the 4th SIMPLAIX Workshop! 📅 6–8 May 2026 📍 Studio Villa Bosch, Heidelberg Three days of cutting-edge discussions at the intersection of machine learning and multiscale molecular modeling. 🔗 Register now: simplaix-workshop2026.h-its.org #SIMPLAIX26
Together with colleagues from @uniheidelberg.bsky.social and #KITKarlsruhe, @hitsters.bsky.social researchers are addressing challenges in the simulation of #biomolecules and #MolecularMaterials by pooling their expertise in multiscale #ComputerSimulation and #MachineLearning.
@simplaix.bsky.social · 5mo agoSIMPLAIX enters its next phase. ➡️ With expanded collaborations and a continued focus on AI-driven simulation, Phase 2 strengthens efforts to better understand complex molecular systems. Find out more: www.h-its.org/2026/04/07/s...
SIMPLAIX enters its next phase. ➡️ With expanded collaborations and a continued focus on AI-driven simulation, Phase 2 strengthens efforts to better understand complex molecular systems. Find out more: www.h-its.org/2026/04/07/s...
The molecular research “booster” evolves: SIMPLAIX collaboration starts the next phase - HITS
Computer simulations and Artificial Intelligence are the main pillars of the “SIMPLAIX” collaboration, initiated by the Heidelberg Institute for Theoretical Studies (...
h-its.org
The first HITS newsletter of 2026 is out now! 🎉 📰 Featuring insights into our contributions to the #DYNAVERSE and #SynthImmune Clusters of Excellence, new research on earthquake forecasting, as well as an interview with HITS group leader Kai Polsterer @astroinformatix.bsky.social.
Universität Heidelberg verteidigt Status als Exzellenzuniversität – Rektorin Frauke Melchior: „Großartige Gemeinschaftsleistung hat zum Erfolg geführt“ www.uni-heidelberg.de/de/newsroom/... #universität #heidelberg #uniheidelberg #Exzellenzstrategie #ExStra
Registration is now open for the 4th SIMPLAIX Workshop! 📅 6–8 May 2026 📍 Studio Villa Bosch, Heidelberg Three days of cutting-edge discussions at the intersection of machine learning and multiscale molecular modeling. 🔗 Register now: simplaix-workshop2026.h-its.org #SIMPLAIX26
It is with deep sadness that we learned of the passing of Peer Bork, Interim Director General of EMBL @embl.org and a valued scientific collaborator. Our thoughts are with his family, friends, and all who had the privilege of working with him. In remembrance of P. Bork: www.embl.org/news/embl-an...
In remembrance of Peer Bork | EMBL
EMBL and its community are deeply saddened by the death of Peer Bork, the organisation’s Interim Director General.
embl.org
HITS and the Max Planck Institute for Polymer Research’s #BBFlow predicts protein dynamics from backbone geometry alone, generating realistic ensembles up to 40× faster than previous models. Read more about it here: www.h-its.org/2026/01/15/p...
Predicting the Ever-Changing World of Protein Dynamics - HITS
In July 2025, a team of researchers from HITS and the Max Planck Institute for Polymer Research (MPIP) developed a model ...
h-its.org
The BDBDB6 workshop kicks off soon! 🎉 Participants from California, Germany, the UK, France, Finland, Shanghai, Malaysia, Brazil, Poland, Ireland & more are joining us online – proof that time zones can’t stop great science. 🌍💡 Our hosts can’t wait to see you there! 👋💻 🔗 bdbdb6.h-its.org
Ever wondered what microscopic passengers you send out when you talk or sing? 🗣️💨 Rommie Amaro showed how viruses and more hitch a ride and how data-centric simulations give us atomic-scale views of these tiny travelers. Ready to zoom in? Watch now on YouTube: www.youtube.com/watch?v=96KH...
HITS-SIMPLAIX Colloquium: Rommie Amaro on Computational Microscopy for In Situ Molecular Dynamics
YouTube video by TheHITSters
youtube.com
We were honored to host Rommie Amaro at the HITS‑SIMPLAIX Colloquium! She shared simulations of viral glycoproteins and talked about how environmental factors like ambient CO₂ can influence aerosol infectivity and viral resilience. Recording coming soon on our YouTube channel. Photos © HITS
Don’t miss the final HITS–Simplaix Colloquium of 2025! Rommie Amaro (UC San Diego) on multiscale computational microscopy for in situ molecular dynamics. 🗓 2 Dec | ⏰ 11.00 CET | Onsite & Online Info & Registration: ow.ly/oU6c50XyxoJ #HITSColloquium #ComputationalScience #MolecularDynamics
We are pleased to announce that registration is now open for the 6th Biological Diffusion and Brownian Dynamics Brainstorm #BDBDB6 on 11–12 December 2025 (online). Join us for discussions on the latest experimental and theoretical advances in biological diffusion. Register here: bdbdb6.h-its.org
📣Meet our new Project Assistant Darija Stein.👋 With Britta Schläger stepping down as Project Manager, Darija will take over key responsibilities as the new Project Assistant. Thanks Britta and a warm welcome to Darija. We’re looking forward to achieving new milestones together! Photo © HITS
HITS Journalist in Residence 2️⃣0️⃣2️⃣6️⃣ Call for experienced science journalists: Explore new research areas and learn about #ML and data-driven science in Germany. The program offers a stay of 3-6 months (€ 6,000/mo.). Apply until 5 October 2025: ow.ly/8lew50Wt6yS #HITSJIR2025 Photo © Christin Hume
Many thanks to our HITS-SIMPLAIX Colloquium speaker @bonomimax.bsky.social from @pasteur.fr for sharing valuable insights into the world of protein structures and dynamics. His talk showcased simulations and approaches for determining accurate protein structural ensembles of biological systems.
We're thrilled to host our next HITS-SIMPLAIX Colloquium speaker Massimiliano Bonomi @bonomimax.bsky.social from @upcite.bsky.social. Don’t miss a deep dive into the future of structural biology on 21 July at 2PM CET. Attend online or catch it later on our YouTube channel: ow.ly/Cpv850Wok9u%...
Delighted to share some highlights from SIMPLAIX 2025 @simplaix.bsky.social in Heidelberg, Germany @hitsters.bsky.social . I presented a talk on my current postdoctoral work, focusing on the coarse-grained study of the nucleosome. #SIMPLAIX2025
That’s a wrap on the SIMPLAIX workshop! 🎬 What an inspiring few days full of great ideas, meaningful conversations, and new connections. A big thank you to everyone who joined us and made this event a success. Safe travels home, and we hope to see you again soon! ✈️👋 #SIMPLAIX2025
