Major List Update 2023-11

[Irratzo]

Major list update 2023-11.

Previous major updates in issues #94.

For the procedure, reusing the Major List Update How-To from issue #94 comments.

Subtasks.

• close issues by EnricoTrizio, Add Enhanced Sampling category #175, Add project: mlcolvar #176.
• close update projects
  • Update project: CrystaLLM #166, Update project: Equiformer #168, Update project: FermiNet #169, Update project: SE(3)-Transformers #170, Update project: Metatensor #174
• separate currently open issues that contain batch-processable sub-issues
  into batch-processable 'yes' and batch-processable 'no' issues
• collect curently open issues into buckets batch-processable 'yes' / 'no'.
  • batch-processable 'yes' issues
    • Add project: mlp (Proper orthogonal descriptors, POD) #38, Add project: COATI #101, Add project: NRELMatDB #110, Add project: ML-DFT #112, Add project: Mat2Spec #114, Add project: APET #115, Add project: JAX-DFT #116, Add project: MoleculeNet #117, Add project: pretrained-gnns #118, Add project: A3MD #120, Add project: torch_spex #121, Add project: Pair potentials tutorial #123, Add project: AL4MS 2023 workshop tutorials #124, Add project: Awesome Neural Geometry #128, Add project: tinker-hp #129, Add project: Grad DFT #130, Add project: ATOM3D #131, Add project: DSECOP #134, Add project: Geometric GNN Dojo #135, Add project: Geometric GNNs 101 #136, Add project: Awesome Neural Geometry #137, Add project: ChemCrow #138, Add project: MoLFormer #139, Add project: GT4SD #140, Add project: QH9 dataset #142, Add project: QHNet #143, Add project: DIG #144, Add project: ChemDataExtractor #145, Add project: ChemDataWriter #146, Add project: T-e3nn #147, Add project: pair_allegro #148, Add project: MAPI_LLM #150, Add project: MACE-tutorials #151, Add project: Allegro-JAX #152, Add project: NequIP-JAX #153, Add project: pair_nequip #154, Add project: lie-nn #155, Add project: ZINC15 #156, Add project: ZINC #157, Add project: MEGNetSparse #159, Add project: chemlift #162, Add project: ChemNLP project #163, Add project: CatBERTa #165, Add project: Point Edge Transformer (PET) #167, Add project: TurboGAP, soap_turbo #173, Add project: charge-density-models #180, Add project: SciBot #182, Add project: dlpack #183
  • batch-processable 'no' issues
    • Add project: paperswithcode #20, Add project: All from Wasmer's research library #22, Add project: WMDGroup's projects #26, Add project: Materials repositories popular in AML research #34, Add project: Materials Intelligence's projects #46, Add project: DIVE Lab's projects #50 (DIVE), Add publication metrics #51, Add project: Add all LAMMPS ML potentials #79, Add project: Projects from TsudaLab #85, Add project: Projects of Ramprasad-Group #113, Sharpen the list's thematic focus #125, Add project: Projects from MolecularAI #126, Add project: atomisticnet projects #132, Add project: kjappelbaum's projects #164, Add project: Matrix Function Neural Networks #171, Add project: Projects of cesmix-mit group #185
• batch-process bp 'yes' issues.

[Irratzo]

Post-script addendum.

• Collect newly added issues into buckets batch-processable 'yes' / 'no'.
  • batch-processable 'yes' issues
    • Add project: FAENet #189, Add project: Materials Discovery: GNoME #190, Add project: GNoME Explorer #192, Add project: halex #193, Add project: pymatviz #194.
  • batch-processable 'no' issues
    • Add project: A-Lab #191.
• batch-process bp 'yes' issues.

[Irratzo]

Social media announcements

• Twitter https://x.com/JohannesWasmer/status/1731612876857606490
• LinkedIn NA
• BlueSky NA
• Mastodon NA

Note. The '@' handles below are the respective social media site's profile handles, not GitHub profile handles.

Twitter

Main message.

Best of atomistic machine learning list, quarterly update. Nearly 50 new projects added. Transformers and language models are on the rise.

Response messages.

Tagging some project authors & contributors. @nm_dft, @ZungerAlex, @johnmgregoire, @shoyer, @ekindogus, @ruoxi_cc, @VijayPande, @jure, @percyliang, @marinkazitnik, @liubowen16, @weihua916, @BrZuviria, @TiihonenArmi, @funroll_loops, @pschwllr, @rkrnbrg, @KristianBerland

@julijazavadlav, @sunshijing, @naturecomputes, @jppiquem, @Luc_Henri_Jolly, @XanaduAI, @Pablomorecasa, @Blendenfleck, @raphaeljlt, @sidhikab1, @risi_kondor, @Faatemebaagheri, @ReKarantNetwork, @chaitjo, @OSchilter, @payel791, @drugilsberg, @jannisborn, @JohnRSmithMM

@haiyangyu14, @LuoYouzhi, @Cong_Fu_, @bora_oztekin, @mengliu_1998, @mattswain123, @Hyyu_1998, @ndrsjhnssn, @maykcaldas, @SamCox822, @kmjablonka, @BenBlaiszik, @ianfoster, @aristana_s, @QaiAlex, @cyborg_2014, @dr_k_choudhary, @KangmingLi_, @DCirci, @alishbaimran_, @jakublala

@Sauradeep93, @nic_moitessier, @bbmourino, @MichaelMPieler, @openbioml, @6ojaHa, @SGRodriques, @jacosand, @Joren_VH_, @SmitBerend, @ChristophVoelk2, @WardLT2, @Ghezal_ahmadzai, @mario1geiger, @peter_ertl, @munozariasjm, @NIkitaKazeev, @Ruskinkot_chem, @hoon_ock, @AmirBaratiF

@spozdn, @m_a_caro, @apbartok, @chem_25, @EthanSunshine_, @tqchenml, @david_rolnick, @vict0rsch, @ADuvalinho, @draykol, @ECignoni, @Divya_Suman14, @BMennucci, @jrib_