Lars Schaaf @lars__schaaf
PhD student @Cambridge_Uni • ML on Graphs for Molecules & Materials Joined May 2022-
Tweets95
-
Followers499
-
Following410
-
Likes707
La-Proteina open source now, excited to see what people build with it!
La-Proteina open source now, excited to see what people build with it!
AtomWorks is out! Building upon @biotite_python, we built for a toolkit for all things biomolecules and trained RF3 with it. All open-source, test it via `pip install atomworks`! AtomWorks: github.com/RosettaCommons… RF3: github.com/RosettaCommons… Paper: tinyurl.com/y2w4z65b 1/6
Check out La-Proteina, our new model for all-atom structure generation at scale! Was a very fun project to work on with @tomasgeffner and the rest of the team. Two things I am particularly excited about in 🧵 1/n
Check out La-Proteina, our new model for all-atom structure generation at scale! Was a very fun project to work on with @tomasgeffner and the rest of the team. Two things I am particularly excited about in 🧵 1/n
Matbench Discovery is out in Nature Machine Intelligence @ Paper: rdcu.be/esRFB Leaderboard: …tbench-discovery.materialsproject.org No better time to thank all my co-authors @RhysGoodall, @PhilippBenner2, Yuan Chiang @cyrusyc_tw, @Bowen_D_, Mark Asta, Gerbrand Ceder @cedergroup,
Check out our latest work on a new quantum primitive to compute scalar products with phase information, with a reduced circuit depth - preprint available! 😊 arxiv.org/abs/2411.19072 @ThomGroupCam @QuantinuumQC @ChemCambridge
Come checkout *BoostMD*, a new approach for accelerating machine learning force fields, by leveraging infromation from previous time steps. Today at MLSB @ Neurips (Room E-11). paper: openreview.net/pdf?id=H0USH61…
Generative models often create molecules that are hard to synthesize. Tomorrow, we present SynFlowNet, a GFlowNet designed to generate synthesizable molecules using documented reactions and purchasable materials. Learn more at the MLSB workshop: arxiv.org/abs/2405.01155
Generative models often create molecules that are hard to synthesize. Tomorrow, we present SynFlowNet, a GFlowNet designed to generate synthesizable molecules using documented reactions and purchasable materials. Learn more at the MLSB workshop: arxiv.org/abs/2405.01155 https://t.co/P8aki7IoWJ
Check out OMat24 for inorganic materials! I'm super excited to see what the community does next with this dataset and models. Get in touch if you have questions or feedback!
Check out OMat24 for inorganic materials! I'm super excited to see what the community does next with this dataset and models. Get in touch if you have questions or feedback!
There's lots of choice out there of for algorithms to perform simulations at constant-temperature 🌡️. If you want to make an informed choice, there's now a #cookbook recipe ready to try 🧑🍳 atomistic-cookbook.org/examples/therm…
Honored to have been part of the TechScale workshop on single-atom catalysis. Thanks for the invitation to talk about ML force fields for heterogenous catalysis. And thank you for all the inspiring talks by @gianpacc, @MichalOtyepka, TBenešová and others.
Honored to have been part of the TechScale workshop on single-atom catalysis. Thanks for the invitation to talk about ML force fields for heterogenous catalysis. And thank you for all the inspiring talks by @gianpacc, @MichalOtyepka, TBenešová and others.
There's been many new Geometric GNNs in the past couple weeks combining 3D equivariance and topological ideas (simplices, cells). I think folks should really try their best to compare to MACE (arxiv.org/abs/2206.07697), if possible, b/c its a way to get similar capabilities.
Excited to share a new update to gRNAde code! github.com/chaitjo/geomet… You can now forward-fold designed RNAs in 2D and 3D (RhoFold) to measure structural self-consistency metrics + cool visualisations! Hope we develop our own version of 'designability' in the RNA world ;)
Come with us about enzyme engineering with AI and ultra high throughput screening at our poster at @gembioworkshop at #ICLR2024 with @MaxGantz_
Curious what’s hard about non-compact group equivariance? Interested in ML for polynomial optimization? Come to Mitchell Harris' and my poster #275 on Friday morning, 10:45am - 12:45pm, to learn more (including a surprising impossibility result)! Paper: openreview.net/pdf?id=gyfXuRf…
Excited for #ICLR with @IlyesBatatia and Felix Faber. Come checkout Matrix Functions NN tomorrow or DM to have a chat. See how we outperform global attention to capture structured non-locality. 😎 Spotlight: tomorrow 10:45 (Halle B) Updated paper: arxiv.org/pdf/2310.10434
Matthias Wissuwa @UniBonn @PhenoRob presents new variety 'Mavitrika' which strives in Madagascar's low phosphorus conditions and shows increased zinc in the grain in presence of Madagascar's prime minister Christian Louis Ntsay and ministers of Agriculture and Higher Education
Matthias Wissuwa @UniBonn @PhenoRob presents new variety 'Mavitrika' which strives in Madagascar's low phosphorus conditions and shows increased zinc in the grain in presence of Madagascar's prime minister Christian Louis Ntsay and ministers of Agriculture and Higher Education https://t.co/jqm1rHfGn9
Experiment-driven atomistic materials modeling. MLPs and on-the-fly ML-XPS prediction generate atomistic structures that match the experimental XPS. On arXiv: arxiv.org/abs/2402.03219 Esp. thanks to Tigany Zarrouk, as well as Rina Ibragimova, @apbartok, @SuomenAkatemia, @CSCfi
Hariharan Ramasubrama... @rf_hari
71 Followers 397 Following PhD student at @CarnegieMellon | Prev Research Intern: at @Applied4Tech, @argonne, @genentech
Viejay Ordillo @vzordillo
32 Followers 523 Following doctoral researcher (materials informatics) @NAIST_MAIN | interested in maths, chemistry, computation, and informatics | sometimes i play MOBA games
Tony RuiKang OuYang @TonyRKOuYang
57 Followers 125 Following Incoming PhD @CambridgeMLG | Interested in probabilistic generative models, sampling methods, and AI4science | Lead-organiser @MolSS_Group
Keplore AI Inc. @KeploreAI
133 Followers 281 Following Run complex AI with 0 setup-- Autonomous Intelligence Builder.
Bernhard Riemann @riemann37596
1 Followers 28 Following
Weilong Chen @vollon3
85 Followers 1K Following PhD Student @TU_Muenchen Previous @TheDPTechnology | @chalmersuniv | @VolvoGroup | BSc. NUDT 18' 🦋: https://t.co/zolvqT30hv
Erik Bekkers @erikjbekkers
4K Followers 976 Following Associate Prof @AmlabUva @UvA_Amsterdam in Geometric Deep Learning 🧐 Disassociated Alter from Mind at Large🌿@ELLISforEurope Scholar & Director 🇪🇺
dockery @dockery_tong
18 Followers 488 Following
Jina Kim @jk020218
110 Followers 429 Following Senior CS undergrad @ KAIST, interested in #AI4Science, LLMs | Exchange student @UW
Barry Bunin @barrybunin
1K Followers 5K Following Collaborative Drug Discovery (CDD Vault) CEO is transforming humanitarian & commercial drug discovery...one collaboration at a time. clubhouse: @barrybunin
Daria @xplorerdaria
2 Followers 379 Following
J. Bonilla @Ge50913J
1 Followers 2K Following
uuib @cdonchen
1 Followers 170 Following
EP @EP225654
213 Followers 7K Following
Kevin Han Huang @KevinHanHuang1
334 Followers 688 Following Postdoc @ProbAIHub, hosted @warwickstats @Princeton @orfe. PhD @GatsbyUCL. Works on universality and ML theory. He/him. 🌈
Chan Mark @ChanMar31706598
4 Followers 86 Following
Lisa @Lisa82972121418
175 Followers 7K Following Account Manager Advance Quantum Innovate Earn over $50k in 7days With BTC Investments.AskMeHow
David @burgundonfero
154 Followers 578 Following Computational Scientist. Scientific Illustrator. MSCA Fellow. Curious by nature.
Robert Pinsler @rpinsler
519 Followers 231 Following AI for materials design at Microsoft Research AI for Science @MSFTResearch | Prev. University of Cambridge @CambridgeMLG @Cambridge_Uni. Views are my own.
Thom Group Cambridge @ThomGroupCam
2K Followers 561 Following Research group @Cambridge_Uni studying where and why existing electronic structure methods fail and designing improved algorithms. #CompChem
Loysmaw @LoysmawomFy0E
106 Followers 901 Following
Sothoyez @SothoyezKVBce
207 Followers 5K Following
Dhirendra Mishra @Dhirend74620219
180 Followers 1K Following Computational Chemistry, lignin, Machine learning Hydrogen Storage, Catalysis.Postdoctoral Researcher @jbei, jointly at @SandiaLabs @BerkeleyLabs
LPMGB - Lembar Publik... @LPMGBLEMIGAS
173 Followers 7K Following
Naoto Hori @NaotoHori
285 Followers 901 Following Computational Biophysics of RNA. Assistant Professor @UoN_Pharmacy @UniofNottingham. Interested in RNA folding and RNA therapeutics.
Juno Nam @junonam_
326 Followers 366 Following ML + atomistic simulations | PhD student at @MIT_DMSE | @RGBLabMIT
Guglielmo Tedeschi @guglielmo_ted
254 Followers 933 Following MedChem. PhD student (UCT Prague) in computational biochemistry. Trying to balance biomolecular simulations, metadynamics, generative ml, sport and social life.
Jungyoon Lee @yololulu_
88 Followers 205 Following Master's @ Mila & Ex-finance Girlie @ JPMorgan | Generative Models, AI4Science, ML for chemistry
Mathieu Salanne @salannema
590 Followers 603 Following Physical chemist @Sorbonne_Univ_ & @InstUnivFr (currently @NTUsg); Associate editor @ACSNano. Working on energy production and storage
Seongsu Kim @seongsukim_ml
61 Followers 206 Following AI for Science / PhD candidate / Interested in physical and chemical concepts like solid state physics, simulation dynamics, molecular science, DFT and VMC
Elva Hu @elvahupin
5K Followers 7K Following Tweets for #ChineseJournalOfChemistry, a flagship journal of @ChineseChemSoc published by @Wiley_Chemistry, on behalf of the editorial office
Wei-Tse Hsu @WeiTseHsu
354 Followers 709 Following Postdoc @BiochemOxford. PhD from @ShirtsGroupCU. Keen on compchem, deep learning & education. Rookie runner. Originally from Taiwan.
Miruna Cretu @MirunaCretu2
476 Followers 497 Following PhD student @Cambridge_Uni | Working on ML x bio | currently @PrescientDesign
SCOG-Scientific Conti... @SCOGLEMIGAS
335 Followers 7K Following
Phúc Từ @NTPhucTu
121 Followers 404 Following Graduate student at Carleton University. Focus on neural network potential in molecular simulation.
Timothée Devergne @TDevergne
87 Followers 133 Following PhD from @Sorbonne_Univ_, now postdoc @IITalk. Doing machine learning to study physical and chemical transformations(He/Him)
Neeraj Kumar Pandit @neeraj_compchem
169 Followers 264 Following PhD Student, University of Göttingen. Interested in computational chemistry and machine learning
Jiǎmíng Bǐmíng �... @j_biming
6 Followers 96 Following
Philippe Schwaller (h... @pschwllr
5K Followers 3K Following Tenure-Track Assistant Professor of Digital Chemistry at @EPFL with @SchwallerGroup | @NCCR_Catalysis | prev @IBMResearch @forRXN | ML/AI-accelerated Chemistry
Abdul Naseer Malmi-Ka... @naseermk
1K Followers 2K Following Physicist + Biophysicist | Assistant Professor of Physics @AUG_University | PhD @UMNResearch
Finn @finnlueth
196 Followers 2K Following (ᴅʀᴜɢs, ᴘʀᴏᴛᴇɪɴs) × ᴍʟ. vibe coding biology. bioinformatics @TU_Muenchen. researcher @rostlab. prev @iGEM_Munich @saivaAI. 🇺🇸🇩🇪.
Myung Chul Kim @mckimmmmm
5 Followers 79 Following PhD student in mechanical engineering @Stanford. Statistical mechanics, molecular / dislocation dynamics. Undergraduate @ KAIST.
ARITRA R⏣Y 🇮🇳... @aritraroy24
194 Followers 489 Following Doctoral Researcher at LSBU, UK | Researching Energy Materials Using AI-ML 🧠| Passionate about Computational Materials Science | Combining Sci. & Tech. ⚛️💻📚
Bull. Chem. React. En... @bcrec_j
1K Followers 8K Following Bull. Chem. React. Eng. Catal. is a journal on the science of catalysis, reaction kinetics, chemical reaction engineering (JIF=1.3; SJR=0.313; CiteScore=3.2)
Erik Bekkers @erikjbekkers
4K Followers 976 Following Associate Prof @AmlabUva @UvA_Amsterdam in Geometric Deep Learning 🧐 Disassociated Alter from Mind at Large🌿@ELLISforEurope Scholar & Director 🇪🇺
Gina El Nesr @ginaelnesr
1K Followers 440 Following @stanford phd • @nsf grf • @johnshopkins bs • deep learning for protein design & dynamics • oly weightlifter • https://t.co/VH20uOKXGG • 🏋🏽♀️ • 🇪🇬
Kevin Han Huang @KevinHanHuang1
334 Followers 688 Following Postdoc @ProbAIHub, hosted @warwickstats @Princeton @orfe. PhD @GatsbyUCL. Works on universality and ML theory. He/him. 🌈
Radical AI @radicalai_inc
783 Followers 2 Following We discover and develop novel materials with artificial intelligence + automated labs.
Pranam Chatterjee @pranamanam
4K Followers 339 Following Generating biologics to program biology! 💻🧫 Assistant Professor at @Penn | Co-Founder @GametoGen and @UbiquiTxINC | Formerly @MIT '16 '18 '20 and @harvardmed
Oxford Torr Vision Gr... @OxfordTVG
2K Followers 86 Following TVG @UniofOxford; Computer Vision, Machine Learning and latest research for Artificial Intelligence.
Thom Group Cambridge @ThomGroupCam
2K Followers 561 Following Research group @Cambridge_Uni studying where and why existing electronic structure methods fail and designing improved algorithms. #CompChem
Leon Klein @leonklein26
436 Followers 310 Following PhD student @FU_Berlin @bifoldberlin, working on enhancing MD with ML. Former Visiting Researcher @MSFTResearch and ML Intern @DEShawResearch.
Naoto Hori @NaotoHori
285 Followers 901 Following Computational Biophysics of RNA. Assistant Professor @UoN_Pharmacy @UniofNottingham. Interested in RNA folding and RNA therapeutics.
Juno Nam @junonam_
326 Followers 366 Following ML + atomistic simulations | PhD student at @MIT_DMSE | @RGBLabMIT
Guglielmo Tedeschi @guglielmo_ted
254 Followers 933 Following MedChem. PhD student (UCT Prague) in computational biochemistry. Trying to balance biomolecular simulations, metadynamics, generative ml, sport and social life.
Xirtam Esrevni @XirtamEsrevni
348 Followers 2K Following 🧑🔬🎙❓↺| 𝕿𝖍𝖊 ɪɴⱽᴇʀsᴇ 𝑿𝓹𝖊𝕣𝖎𝖊𝖓𝖈𝖊 | 🌌🔬💻🧠 Inquire by day, 𝕄𝕒𝕥𝕣𝕚𝕩 ฿ɌØ₳𝔡𝔠𝔞𝔰𝔱 by night, all day!
Mathieu Salanne @salannema
590 Followers 603 Following Physical chemist @Sorbonne_Univ_ & @InstUnivFr (currently @NTUsg); Associate editor @ACSNano. Working on energy production and storage
Rahul Sahu @srahul_22
29 Followers 156 Following Research Associate, JNCASR, India @jncbala | PhD from @IITKgp | Molecular modeling, Porous materials
Seongsu Kim @seongsukim_ml
61 Followers 206 Following AI for Science / PhD candidate / Interested in physical and chemical concepts like solid state physics, simulation dynamics, molecular science, DFT and VMC
Emilio Mendez @emilio_chem
7 Followers 48 Following Postdoctoral Researcher at Laboratory PHENIX. Sorbonne Université. Statistical Physics | Computer Simulations | Machine Learning |Materials Science.
Wei-Tse Hsu @WeiTseHsu
354 Followers 709 Following Postdoc @BiochemOxford. PhD from @ShirtsGroupCU. Keen on compchem, deep learning & education. Rookie runner. Originally from Taiwan.
Timothée Devergne @TDevergne
87 Followers 133 Following PhD from @Sorbonne_Univ_, now postdoc @IITalk. Doing machine learning to study physical and chemical transformations(He/Him)
Phúc Từ @NTPhucTu
121 Followers 404 Following Graduate student at Carleton University. Focus on neural network potential in molecular simulation.
Neeraj Kumar Pandit @neeraj_compchem
169 Followers 264 Following PhD Student, University of Göttingen. Interested in computational chemistry and machine learning
Danilo J. Rezende @DaniloJRezende
35K Followers 2K Following VP of AI Research, Principal Scientist @ EIT | ex-Director @ DeepMind Building models to accelerate fundamental sciences and medicine. Opinions my own.
Finn @finnlueth
196 Followers 2K Following (ᴅʀᴜɢs, ᴘʀᴏᴛᴇɪɴs) × ᴍʟ. vibe coding biology. bioinformatics @TU_Muenchen. researcher @rostlab. prev @iGEM_Munich @saivaAI. 🇺🇸🇩🇪.
Radoslav Krivak @rdkbio
772 Followers 7K Following 🧬 Structural Bioinformatics | 💊 AI/ML for Drug Discovery | Geometric DL 🔬 @IOCBPrague, prev. PhD @cusbg @matfyz
Johannes Wasmer @JohannesWasmer
226 Followers 555 Following @[email protected] • machine learning density functional theory • PhD student @fz_juelich • Fellow of @hds_lee graduate school. https://t.co/uh4N9agvDq
Kolli Sarath @kollisarath
286 Followers 1K Following Accelerating sciences research using AI. Founder at @bayeslabs CEO at @labsboltzmann #OpenResearcher #Entrepreneur
Abdul Naseer Malmi-Ka... @naseermk
1K Followers 2K Following Physicist + Biophysicist | Assistant Professor of Physics @AUG_University | PhD @UMNResearch
Miruna Cretu @MirunaCretu2
476 Followers 497 Following PhD student @Cambridge_Uni | Working on ML x bio | currently @PrescientDesign
Aayush Karan @aakaran31
483 Followers 751 Following PhD student @Harvard and @GoogleDeepMind | Algorithmic insights for generative machine learning | @PDSoros 2024 | Prev @citsecurities, @Apple
Phillip Lippe @phillip_lippe
3K Followers 509 Following Research Scientist @GoogleDeepMind, RL/Multimodal/🍌 Gemini | Prev @UvA_Amsterdam - Opinions my own
Simon Geisler @geisler_si
868 Followers 510 Following Research Scientist at Google Research. Machine Learning PhD Student at @TU_Muenchen. Ex-@GoogleDeepMind, Ex-@Bosch_AI, Ex-@BoschGlobal.
Kalyan R @kalyan_einstein
21 Followers 420 Following
Isomorphic Labs @IsomorphicLabs
29K Followers 75 Following We are reimagining the entire drug discovery process from first principles with an AI-first approach. Learn more: https://t.co/eC7rjmB3EZ
Gianfranco Pacchioni @gianpacc
316 Followers 83 Following Material scientist @unimib and former vice rector for research. Interested in science communication
Pumera Research Group @PumeraGroup
4K Followers 1K Following What starts here changes the World🚀: Nanorobots, FutureEnergy, Quantum Materials, Machine Intelligence, 3Dprinting, Precision Medicine, Wearables
Czech Advanced Techno... @CatrinUP
888 Followers 631 Following Our mission is to carry out interdisciplinary #research into emerging #nanotechnologies, #biotechnologies and #biomedicine.
Y Combinator @ycombinator
1.5M Followers 344 Following We help founders make something people want. Subscribe to our newsletter: https://t.co/sjqjxxBeLc
Entalpic @entalpic_ai
513 Followers 123 Following We are an AI-driven company focused on discovering new chemical processes and materials to make industries more sustainable.
Tristan Maxson @tgmaxson
485 Followers 1K Following Ph.D. Candidate at the University of Alabama Automated Computational Methods, Heterogeneous Catalysis, and Machine Learning Interatomic Potentials
Jianxin @racyhe1
238 Followers 1K Following PhD Student at UW-Madison | MSc from Sino-Danish Center and NCNST｜ Computational Physics & Organic Chemistry
Alexander Terenin - o... @avt_im
8K Followers 1K Following Decision-making under uncertainty, machine learning, artificial intelligence, from theory to practice · anti-ideological · Assistant Research Professor @Cornell
Sohir Maskey @SohirMaskey
177 Followers 471 Following AI Researcher @Aleph__Alpha | prev PhD @LMU_Muenchen | Working on GenAI | Interested in Geometric DL and the beautiful math behind.
Maximilian Gantz @MaxGantz_
372 Followers 898 Following PhD student in Hollfelder lab, University of Cambridge | Enzyme engineering & microfluidics
Hannah Lawrence @HLawrenceCS
825 Followers 541 Following PhD @ MIT CSAIL. Geometric deep learning, especially learning with symmetries (equivariance). https://t.co/0XcSE5V8S2. Cofounder @bostonsymmetry.Trends for United States
You might like
