Max Schwilk

Postdoc @univienna: quant. chem. space, ML. PhD @Uni_Stuttgart Studies @ECPM_Unistra @LindauNobel alum. Father & spouse, Langs 🇬🇧🇩🇪🇫🇷🇪🇸 Citz.🌍🌏🌎🇪🇺

[Max Schwilk @MaxSchwilk]

Abstract two hydrogens from the same carbon atom in QM9 and watch what happens: the QMspin carbene data set is a journey into both #QuantumChemistry and #OrganicChemistry

[Anatole von Lilienfeld @ProfvLilienfeld]

Trends found among thousands of carbenes! https://t.co/lgU6Zs5opC Diana Tahchieva and @MaxSchwilk spent years on this, I am so thrilled for them! Our radical QMspin data set will follow suit soon! New #COMPCHEM quantum challenges for Quantum #MachineLearning in #chemicalspace

[Max Schwilk @MaxSchwilk]

@joaquinbarroso @timgould_scienc @Marcel_Swart @ProfvLilienfeld @schmidtim @kjelljorner @TerryFrankcombe you can get eg magnetic shielding of Phosphorus atoms with NMR which can be linked to spatial distribution of electron spin density wrt to the P center.

[Max Schwilk @MaxSchwilk]

@timgould_scienc @Marcel_Swart @joaquinbarroso @ProfvLilienfeld @schmidtim @kjelljorner @TerryFrankcombe yes, me too, I am only aware of spin density measurement as a response property (eg as NMR is used to crudely attribute spin densities to atoms in molecules). yet, why shouldn’t there exist a (yet unknown?) Herm. Op. with fine spatially resolved spin density expect. values.

[Max Schwilk @MaxSchwilk]

@MolecularXtal would you mind telling this to those who think differently in compchem, bc they control massive research software infrastructure resources so that they're convinced of a different scientific business model?

[Max Schwilk @MaxSchwilk]

@sethfromcove same here. so I know she's not with me for the money :-P

[Prof Nisreen Alwan 🌻 @Dr2NisreenAlwan]

Actually some of us working parents don’t want to go back to the “normal” of being excluded from events & discussions that we couldn’t make pre-pandemic because of caring responsibilities. Virtual is a tool towards equity. It has to be seen like that. Let alone the environment..

[Max Schwilk @MaxSchwilk]

@Trujillo_Group my partner landed her dream job during the pandemic on very short notice. so within 5 weeks notice we moved to a new place with a 1 y/o & I took care of new caregiver & daycare intro. her boss at 3-month feedback: "You have small child?? you are always so available!"

[Max Schwilk @MaxSchwilk]

@run4thesights @clarewenham yes, there is

[Max Schwilk @MaxSchwilk]

@pilaralvarezm eso es estupendo, hay que meter el dinero que se necesita para asegurar la cualidad. que triste que ya asumimos que este trabajo solo interesa mujeres y que cuidar a los crios es mas responsibilidad de madres que de padres.

[Max Schwilk @MaxSchwilk]

@TYoungResearch very nice work & use of active learning! active learning & AIMD data selection should slowly converge at large # of training, right? Did you compute this also for your I&I repr.?

[Max Schwilk @MaxSchwilk]

@thomaswaitz @GreensEFA in western europe, the last pieces of primary ecosystems were destroyed about a thousand years ago. Apart from setting trade policies to protect the rights you name, we simply have to pay rent for primary ecosystems to exist (old swabian wisdom: was nix koscht isch au nix wert).

[Max Schwilk @MaxSchwilk]

@timgould_scienc @schmidtim @joaquinbarroso @TerryFrankcombe HF canonical orbitals are the natural orbitals of the HF WF (not to be confused with sth like NBOs). Natural orbitals are indeed super powerful for multi-det. WFs. In MR-SCF, canonical orbitals normally are not uniquely defined (e. g. CASPT2 vs. NEVPT2).

[Max Schwilk @MaxSchwilk]

@giacomo_melani ofc it was! RHS lake looking to the south, my bad!

[Max Schwilk @MaxSchwilk]

@jahorne according to this criteria alone, Switzerland could call itself "climate super leader". Moreover, most amazing places in the mountains only accessible with public transport (not with car).

[Max Schwilk @MaxSchwilk]

@giacomo_melani Brienzer lake at Interlaken?

[Guido von Rudorff @ferchault]

What are alchemical enantiomers and which key property do they share?

Teaser on work with @ProfvLilienfeld, soon in @ScienceAdvances. Preprint: https://t.co/zep6fW8lpw

[Max Schwilk @MaxSchwilk]

@BenoitBiteau @franckriester @J_Denormandie Nous voulons assurément préserver les forêts tropicales et autres paysages primaires terrestres? Tickets de rationnement pour la viande et payer un loyer (oui, un loyer) adéquat aux pays qui préservent tels paysages.

[Tim Gould @timgould_scienc]

Evidence that the current metric-driven system enhances the Matthew effect. This is a deep problem as it over-emphasises "early hits" and thus incentivises poor behaviour to get those hits.

[Max Schwilk @MaxSchwilk]

@PeONor For benchmarking your DFT use case: CC, QMC, or RPA. If the multireference character is strong, CASSCF based PT2 or pair-density FT might be more reliable. For these methods efficient (local) implemts. exist, so that 50-150 atom systems work without the need of a supercomputer.

[Max Schwilk @MaxSchwilk]

@ArcuriAa for EU customers, due to data protection laws, whattsapp does not (cannot) really change its policies for now. at least whattsapp is end-to-end encrypted, contrary to e. g. gmail