#computationchemistry 검색 결과
@cressetgroup are offering expert guidance for #drugDiscovery #SMEs. Get the consultancy your organisation needs on #computationChemistry, apply now > ow.ly/Gj3O30ocVWp
Get the #skills your organisation needs. Apply now, for free guidance on your use of #computationChemistry with @cressetgroup ow.ly/a3FE30ooy3i #freeTasterSession #SMEs
A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials nature.com/articles/s4159…
Topological classification of cycloadditions occurring on-surface and in the solid-state bit.ly/44679Ww
If “computation” were just metaphor, it wouldn’t work. But it does—from quantum chemistry to gravitational waves. We compute atomic spectra, chemical reactions, and even LIGO signals using state-transition rules. These aren’t just approximations. They predict the universe.
#quantumcomputing #compchem New preprint! The presented mathematical framework is general & applicable well beyond chemistry in fields including quantum error correction, quantum control, quantum machine learning, and more universally wherever compact Pauli basis are required.
New group preprint: "An Optimal Framework for Constructing Lie-Algebra Generator Pools: Application to Variational Quantum Eigensolvers for Chemistry." Check it out: arxiv.org/abs/2511.22593 It fixes a longstanding problem in Lie Algebra and applied the new approach to chemistry…
A Machine Learning Model for the Chemistry of a Solvated Electron. arxiv.org/abs/2511.22642
Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions dx.doi.org/10.26434/chemr…
Quantum chemistry is transforming how we design drugs, materials, and energy systems. Here’s how AI + HPC + quantum computing are rewriting molecular science 👇 🎥 youtu.be/VzsXx8UqWXI #QuantumChemistry #MaterialsScience #QuantumComputing
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Quantum Chemistry Explained How Molecules Really Work and the Future...
Quantum computers, like the one shown here, could someday allow chemists to solve problems that classical computers can’t. cen.acs.org/business/quant…
I received many requests to share materials from our undergraduate course “Machine Learning in Chemistry” — here you go! A preprint summarizing insights and lessons learned: chemrxiv.org/engage/chemrxi… A Jupyter Notebook Tutorial Gallery: xuhuihuang.github.io/mlchem/html/ex…
My focus for Spring 2025: launching an undergraduate course @UWMadisonChem @TCI_UW_Madison developed from scratch - "Chem361: Machine Learning in Chemistry"! Here's a glimpse of what we'll explore:
There is not enough compute on this planet to simulate a de novo origin of life. BUT there may be enough chempute ... molecules store the structure of the combinatorial search space, making chemistry our most powerful search engine for the solving the origin of life @leecronin…
The first #codingForChemists, community-written guides especially for chemists and the chemistry-adjacent are here (not written by me I hasten to add)! 🎉🎉🎉 You can click through to them (and add your own or suggest future articles) here! github.com/supersciencegr…
🚨Alert:🚨Now you can easily use GPU-accelerated electronic structure calculations in YOUR OWN SOFTWARE! The FREE version of TeraChem supports typical QM region sizes. @ChemRxiv 👉: chemrxiv.org/engage/chemrxi… @toddjmartinez @EliPieri90 @mtzlab @ACSCOMP #CompChem Read more 👇 1/7
化学反応のエネルギーダイアグラムを簡単に作成するソフトを作りました(*´ω｀*)。 今週中にブログで公開予定です。 #QuantumChemistry #compchem #計算化学 #量子化学 #化学
1/6 For the last few months @glenhocky and I have been asking what large language models (LLM) can do for chemistry. In our new preprint, we show LLMs know a bit of chemistry and can do a lot: like compute the dissociation curve of H2. arxiv.org/abs/2108.13360
Google’s quantum computer has successfully simulated a simple chemical reaction. scientificamerican.com/article/google…
Get the #skills your organisation needs. Apply now, for free guidance on your use of #computationChemistry with @cressetgroup ow.ly/a3FE30ooy3i #freeTasterSession #SMEs
@cressetgroup are offering expert guidance for #drugDiscovery #SMEs. Get the consultancy your organisation needs on #computationChemistry, apply now > ow.ly/Gj3O30ocVWp
Get the #skills your organisation needs. Apply now, for free guidance on your use of #computationChemistry with @cressetgroup ow.ly/a3FE30ooy3i #freeTasterSession #SMEs
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