Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
Universal physics transformers.arXiv preprint arXiv:2402.12365
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Physics-based active learning using PDE residuals improves data efficiency for neural operator training on Burgers and Navier-Stokes equations while adding a physics inductive bias.
SIGS is a neuro-symbolic framework that discovers analytical solutions to PDEs by generating grammar-constrained expressions, embedding them in a topology-regularised latent manifold, and refining structure and coefficients against the PDE residual and boundary/initial conditions.
LEIA is a world model for autoregressive 3D simulation of architected materials under interactive loading, benchmarked on MicroPlate and applied to surrogate-guided de novo design search with finite-element validation.
Di-BiLPS combines a variational autoencoder, latent diffusion, and contrastive learning to achieve state-of-the-art accuracy on PDE problems with as little as 3% observations while supporting zero-shot super-resolution and lower computational cost.
citing papers explorer
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Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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Data-Efficient Neural Operator Training via Physics-Based Active Learning
Physics-based active learning using PDE residuals improves data efficiency for neural operator training on Burgers and Navier-Stokes equations while adding a physics inductive bias.
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Neuro-Symbolic AI for Analytical Solutions of Differential Equations
SIGS is a neuro-symbolic framework that discovers analytical solutions to PDEs by generating grammar-constrained expressions, embedding them in a topology-regularised latent manifold, and refining structure and coefficients against the PDE residual and boundary/initial conditions.
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LEIA: Learned Environment for Interactive Architected Materials
LEIA is a world model for autoregressive 3D simulation of architected materials under interactive loading, benchmarked on MicroPlate and applied to surrogate-guided de novo design search with finite-element validation.
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Di-BiLPS: Denoising induced Bidirectional Latent-PDE-Solver under Sparse Observations
Di-BiLPS combines a variational autoencoder, latent diffusion, and contrastive learning to achieve state-of-the-art accuracy on PDE problems with as little as 3% observations while supporting zero-shot super-resolution and lower computational cost.