Lars Schaaf
@lars__schaaf
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PhD student @Cambridge_Uni • ML on Graphs for Molecules & Materials
Joined May 2022
❓Struggling to capture non-local effects using message passing? We present Matrix Function Networks, a new architecture that captures non-local effects in a structured and topology aware manner. 🧵👇(1/10).
arxiv.org
Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face...
Excited to present Matrix Function Networks (MFNs), our new non-local GNN architecture that parameterizes many-body non-local effects using the spectrum of learnable graph operators. MFNs' structured non-locality outperforms global attention.
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RT @DidiKieran: Check out La-Proteina, our new model for all-atom structure generation at scale! Was a very fun project to work on with @to….
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Super practical tool for placing adsorbates on surfaces! Quick and exhaustive. Great to see it out @efssh.
Started with some slides for AutoAdsorbate-ended up with an animated deep dive into surface site detection. It works on any surface, no bulk symmetry needed. Here’s what this one-liner really does:.s=Surface(slab211). code: paper:
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RT @jrib_: by what i can only assume was an unlikely chain of events, i was asked to serve as associate editor on the editorial board of IO….
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RT @ct_lila: Check out our latest work on a new quantum primitive to compute scalar products with phase information, with a reduced circuit….
arxiv.org
The measurement of scalar products between two vectors is a common task in scientific computing and, by extension, in quantum computing. In this work, we introduce two alternative quantum circuits...
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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:
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RT @valence_ai: Generative models often create molecules that are hard to synthesize. Tomorrow, we present SynFlowNet, a GFlowNet designed….
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RT @zackulissi: Check out OMat24 for inorganic materials! . I'm super excited to see what the community does next with this dataset and mod….
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RT @lab_COSMO: There's lots of choice out there of for algorithms to perform simulations at constant-temperature 🌡️. If you want to make an….
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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.
Thank @lars__schaaf for great talk at #TECHSCALE workshop in @ChateauLiblice! There is a bright future of ML FFs! @CatrinUP @CUCAM8 @PumeraGroup
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RT @chaitjo: There's been many new Geometric GNNs in the past couple weeks combining 3D equivariance and topological ideas (simplices, cell….
arxiv.org
Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks (MPNNs) have...
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First ever ab-initio solvation free energies AND they match experiment 🤯. Super cool stuff by @jhmchem!.
In our latest preprint, we introduce an efficient, alchemical free energy method compatible with maching learned forcefields, enabling calculation of hydration free energies with first principles accuracy! (1/5)
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RT @chaitjo: Excited to share a new update to gRNAde code!. You can now forward-fold designed RNAs in 2D and 3D (R….
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RT @SimMat20: Come with us about enzyme engineering with AI and ultra high throughput screening at our poster at @gembioworkshop at #ICLR20….
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RT @HLawrenceCS: Curious what’s hard about non-compact group equivariance? Interested in ML for polynomial optimization? Come to Mitchell H….
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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:
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RT @GabrielSchaaf: Matthias Wissuwa @UniBonn @PhenoRob presents new variety 'Mavitrika' which strives in Madagascar's low phosphorus condit….
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RT @m_a_caro: Experiment-driven atomistic materials modeling. MLPs and on-the-fly ML-XPS prediction generate atomistic structures that matc….
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Looking forward to an exciting talk by @SimMat20 about BioML & Sustainability!.
Stop by for a short talk on how protein design & engineering can make a difference not just in therapeutics, but also in environmental matters 🌍.
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What a truly remarkable time to be active in the field. Checkout the first authors’ @IlyesBatatia, @PhilippBenner2, @cyrusyc_tw,@alinmelena, @davkovacs10, @jrib_ tweets for more detail!.
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