9 citations · 27 across the 11 of their papers we have counts for
7 papers · 1 filter
The Loss Landscape of Powder X-Ray Diffraction-Based Structure Optimization Is Too Rough for Gradient Descent
Nofit Segal, Akshay Subramanian, Mingda Li +2
Solving crystal structures from powder X-ray diffraction (XRD) is a central challenge in materials characterization. In this work, we study the powder XRD-to-structure mapping usin…
Enhancing Diffusion-Based Sampling with Molecular Collective Variables
Juno Nam, Bálint Máté, Artur P. Toshev +6
Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for mole…
Learning from the electronic structure of molecules across the periodic table
Manasa Kaniselvan, Benjamin Kurt Miller, Meng Gao +2
Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training…
Space Group Conditional Flow Matching
Omri Puny, Yaron Lipman, Benjamin Kurt Miller
Inorganic crystals are periodic, highly-symmetric arrangements of atoms in three-dimensional space. Their structures are constrained by the symmetry operations of a crystallographi…
Adjoint Schrödinger Bridge Sampler
Guan-Horng Liu, Jaemoo Choi, Yongxin Chen +2
Computational methods for learning to sample from the Boltzmann distribution -- where the target distribution is known only up to an unnormalized energy function -- have advanced s…
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching
Aaron Havens, Benjamin Kurt Miller, Bing Yan +10
We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the fi…
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao +4
Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the ge…