1.9k citations · 4k across the 54 of their papers we have counts for
55 papers
FrOGS: Discrete Neural Sampler for Independent Alloy Configurations Across Chemical Conditions
Kyucheol Min, Elyssa Hofgard, Tess Smidt
Predicting the thermodynamic properties of an alloy requires sampling its configurations across many chemical conditions and recovering free energies on a common absolute scale. Ma…
Reconstructing local environments from concise atomistic representations
Jigyasa Nigam, Tuong Phung, Ameya Daigavane +2
Symmetry-based representations of local atomic structure, such as the power spectrum or bispectrum, are routinely used to characterize the structural diversity of datasets and as i…
Rotational equivariance and locality in data-driven subgrid-scale closures
Ryley McConkey, Julia Balla, Elyssa Hofgard +2
Data-driven subgrid-scale closures for large eddy simulation are of significant interest in many engineering and geoscience applications. In this context, several important questio…
Learning Lattice Parameters from Powder X-Ray Diffraction Data Using Invariants
Elyssa Hofgard, Kyucheol Min, Nofit Segal +8
We present a machine learning (ML) method to determine unit cell parameters from powder X-Ray diffraction (XRD) data using a novel invariant lattice representation. In ML, the data…
EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers
Yi-Lun Liao, Alexander J. Hoffman, Sabrina C. Shen +3
As -equivariant graph neural networks mature as a core tool for 3D atomistic modeling, improving their efficiency, expressivity, and physical consistency has become a centra…
The Closure Challenge: a benchmark task for machine learning in turbulence modelling
Ryley McConkey, Tyler Buchanan, Tess Smidt +3
We introduce a field-wide benchmark challenge for machine learning in Reynolds-averaged Navier-Stokes (RANS) turbulence modelling. Though open-source datasets exist for training da…
Asymptotically Fast Clebsch-Gordan Tensor Products with Vector Spherical Harmonics
YuQing Xie, Ameya Daigavane, Mit Kotak +1
-equivariant neural networks have proven to be effective in a wide range of 3D modeling tasks. A fundamental operation of such networks is the tensor product, which allows in…
Machine learning of electronic structure and atomistic properties from the external potential
Jigyasa Nigam, Tess Smidt, Geneviève Dusson
Electronic structure calculations remain a major bottleneck in atomistic simulations and, not surprisingly, have attracted significant attention in machine learning (ML). Most exis…
Turbulence teaches equivariance to neural networks
Ryley McConkey, Julia Balla, Jeremiah Bailey +5
We show that the rotational nature of turbulence affects how neural networks learn mappings between quantities governed by the Navier-Stokes equations. We train super-resolution mo…
PFT: Phonon Fine-tuning for Machine Learned Interatomic Potentials
Teddy Koker, Abhijeet Gangan, Mit Kotak +2
Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on ene…
Matching the Optimal Denoiser in Point Cloud Diffusion with (Improved) Rotational Alignment
Ameya Daigavane, YuQing Xie, Bodhi P. Vani +3
Diffusion models are a popular class of generative models trained to reverse a noising process starting from a target data distribution. Training a diffusion model consists of lear…
To Augment or Not to Augment? Diagnosing Distributional Symmetry Breaking
Hannah Lawrence, Elyssa Hofgard, Vasco Portilheiro +3
Symmetry-aware methods for machine learning, such as data augmentation and equivariant architectures, encourage correct model behavior on all transformations (e.g. rotations or per…
Implicit Augmentation from Distributional Symmetry in Turbulence Super-Resolution
Julia Balla, Jeremiah Bailey, Ali Backour +4
The immense computational cost of simulating turbulence has motivated the use of machine learning approaches for super-resolving turbulent flows. A central challenge is ensuring th…
Accelerating Protein Molecular Dynamics Simulation with DeepJump
Allan dos Santos Costa, Manvitha Ponnapati, Dana Rubin +2
Unraveling the dynamical motions of biomolecules is essential for bridging their structure and function, yet it remains a major computational challenge. Molecular dynamics (MD) sim…
Training a Foundation Model for Materials on a Budget
Teddy Koker, Mit Kotak, Tess Smidt
Foundation models for materials modeling are advancing quickly, but their training remains expensive, often placing state-of-the-art methods out of reach for many research groups.…
The Price of Freedom: Exploring Expressivity and Runtime Tradeoffs in Equivariant Tensor Products
YuQing Xie, Ameya Daigavane, Mit Kotak +1
-equivariant neural networks have demonstrated success across a wide range of 3D modelling tasks. A fundamental operation in these networks is the tensor product, which inter…
A Tale of Two Symmetries: Exploring the Loss Landscape of Equivariant Models
YuQing Xie, Tess Smidt
Equivariant neural networks have proven to be effective for tasks with known underlying symmetries. However, optimizing equivariant networks can be tricky and best training practic…
High-performance training and inference for deep equivariant interatomic potentials
Chuin Wei Tan, Marc L. Descoteaux, Mit Kotak +11
Machine learning interatomic potentials, particularly those based on deep equivariant neural networks, have demonstrated state-of-the-art accuracy and computational efficiency in a…
A Cosmic-Scale Benchmark for Symmetry-Preserving Data Processing
Julia Balla, Siddharth Mishra-Sharma, Carolina Cuesta-Lazaro +2
Efficiently processing structured point cloud data while preserving multiscale information is a key challenge across domains, from graphics to atomistic modeling. Using a curated d…
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants
Allan dos Santos Costa, Ilan Mitnikov, Franco Pellegrini +7
Mapping the conformational dynamics of proteins is crucial for elucidating their functional mechanisms. While Molecular Dynamics (MD) simulation enables detailed time evolution of…
Relaxed Equivariant Graph Neural Networks
Elyssa Hofgard, Rui Wang, Robin Walters +1
3D Euclidean symmetry equivariant neural networks have demonstrated notable success in modeling complex physical systems. We introduce a framework for relaxed graph equivari…
A Recipe for Charge Density Prediction
Xiang Fu, Andrew Rosen, Kyle Bystrom +5
In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in si…
Phonon predictions with E(3)-equivariant graph neural networks
Shiang Fang, Mario Geiger, Joseph G. Checkelsky +1
We present an equivariant neural network for predicting vibrational and phonon modes of molecules and periodic crystals, respectively. These predictions are made by evaluating the…
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Yi-Lun Liao, Tess Smidt, Muhammed Shuaibi +1
Understanding the interactions of atoms such as forces in 3D atomistic systems is fundamental to many applications like molecular dynamics and catalyst design. However, simulating…