Chemistry Students’ Artificial Intelligence Literacy through their Critical Reflections of Chatbot Responses #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

If you're attending #EMRS2024 at Strasbourg tomorrow and interested to know dynamic structure-property relationships in low-dimensional #halide #perovskites , consider attending the talk by Pabitra Nayak from our Computational Design of Functional Materials Group. IIT Delhi Chemistry_IIT Delhi #compchem

#HighlightOfTheWeek Proton hopping over three water molecules, obtained using adaptive-shape QM/MM simulations. The proton indicator is displayed as a green sphere.
#compchem
pubs.acs.org/doi/10.1021/ac…

#HighlightOfTheWeek Intramolecular proton transfer in glycine obtained using enhanced-sampling molecular dynamics simulations and deep learning potentials.
#compchem
pubs.acs.org/doi/10.1021/ac…

#compchem Good read: Enhanced sampling strategies for molecular simulation of DNA doi.org/10.1002/wcms.1…

#compchem Good read: Diffusion models in protein structure and docking doi.org/10.1002/wcms.1…

#HighlightOfTheWeek Correlation between the two dihedral angles of a phthalate molecule.
#compchem
pubs.acs.org/doi/10.1021/ac…

Dynamics from AlphaFold and how ligand binding modulates transition time. #alphafold #compchem #biotech

📢Many-body message-passing is revolutionizing the chemical and materials sciences. Our latest pre-print presents higher-rank irreducible Cartesian tensors as a powerful alternative to spherical harmonics!
📎Discover the details at arxiv.org/abs/2405.14253.
#AI4science #compchem

An Automated Robotic Interface for Assays: Facilitating Machine Learning in Drug Discovery by the Automation of Physicochemical Property Assays #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Daan Frenkel's classic

arxiv.org/abs/1211.4440 #physics #compchem

New paper alert: React-OT: Optimal Transport for Generating Transition State in Chemical Reactions (arxiv.org/abs/2404.13430). React-OT formulates TS search as a transport problem, approaching chemical accuracy while taking only 0.5 seconds in inference on a single GPU. #compchem

Quantum-to-Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

We are looking for a #compchem #postdoc to join our team at CUHK Chemistry. Details here: tinyurl.com/mr2mddzw. Please kindly retweet. Thank you! #NewPI Chemjobber

I am pleased to announce that our new research group website is now online.

Check it out: sites.google.com/view/mlmd/

Keep up to date on our research activities in #MachineLearning for #Materials and stay tuned for more news.

#compchem #compphys #theochem #condmat #AI

📢 A 3-year funded PhD position is available at our group (ISQCH, Zaragoza, Spain), an opportunity to work on catalyst discovery using #compchem , cheminformatics, and #MachineLearning .

Details: thealegregroup.com/working-with-us

🗓️ Deadline: June 15

Please RT QuimComp Jóvenes Investigadores Químicos (JIQ-RSEQ)

“Data are a girl’s best friend” always an amazing title slide, science, and delivery by ⁦Renana Poranne⁩ ! @ccsc2024 #compchem

#HighlightOfTheWeek Glycosaminoglycan chain dynamics in simulations using a coarse-grained model.  
#compchem
pubs.acs.org/doi/10.1021/ac…

🇮🇷mehrdad_ghobadian🇮🇷 منم به رایی که دادید افتخار میکنم! نتیجه اش جز این نمیشد