Equivariant diffusion model generates 3D molecules efficiently.
problem Generating high-quality 3D molecules efficiently.
method Equivariant Diffusion Model (EDM) that operates on atom coordinates and types.
result Significantly outperforms previous methods in molecule quality and training efficiency.
This work proposes a geometric approach to equivariant message passing on Riemannian manifolds.
problem Efficiently processing data on Riemannian manifolds with equivariance.
method Geometric insight into equivariant message passing on Riemannian manifolds, using an equivariant embedding and diffusion process.
result A new class of equivariant GNNs on Riemannian manifolds.
SymDiff uses stochastic symmetrisation for equivariant diffusion models.
problem Constructing equivariant diffusion models for data augmentation.
method Stochastic symmetrisation for lightweight, efficient, and easy-to-implement equivariance.
result SymDiff achieves significant empirical benefit for E(3)-equivariant molecular generation. EDGI improves sample efficiency and generalization in tasks with spatial and temporal symmetries.
problem Sample inefficiency and poor generalization in tasks with geometric symmetries.
method Equivariant Diffuser framework, SE(3)xZxSn-equivariant diffusion model.
result EDGI is more sample efficient and generalizes better than non-equivariant models.
For covering spaces and properly discontinuous actions with compatible diffusion operators, we discuss Lyons-Sullivan discretizations of the associated diffusions and harmonic functions of bounded growth.
The paper develops stochastic methods on geometric spaces for transformations.
problem Existence and uniqueness of stochastic processes on geometric spaces.
method Stochastic parallel transport and equivariant diffusions on the group of diffeomorphisms.
result Existence and uniqueness of stochastic parallel transport and equivariant diffusions.
For covering spaces and properly discontinuous actions with compatible diffusion processes, we discuss Lyons-Sullivan discretizations of the processes and the associated function theory.
GDB bridges geometric states with improved accuracy and generality.
problem Challenges in predicting geometric state evolution in complex systems.
method Geometric Diffusion Bridge (GDB) framework using equivariant diffusion bridges.
result GDB surpasses existing methods in accurately bridging geometric states.
Theory explains creativity in diffusion models generating novel images.
problem Diffusion models generate highly original images far from training data.
method Identified locality and equivariance as inductive biases to prevent optimal score-matching.
result Analytic models predict diffusion model outputs with high accuracy.
A new diffusion model generates novel protein backbones without relying on pretrained networks.
problem Generating novel protein backbones without relying on pretrained networks.
method Developed a SE(3) invariant diffusion model on multiple frames, called FrameDiff.
result Generated designable protein monomers up to 500 amino acids without pretrained networks.
Extends diffusion models to non-Euclidean spaces with geometric priors.
problem Difficulties in natural sciences with symmetries and non-Euclidean data.
method Constructs a noising process and neural network equivariant to symmetry group, approximates score function.
result Model can generate complex scalar and vector fields on synthetic and real-world data.
New model simplifies symmetry handling in generative AI.
problem Symmetry handling in generative models for scientific tasks.
method Quotient-space diffusion models, viewing symmetry as quotient space.
result Improves performance over existing methods for molecular structure generation.
Proposes graph neural network layers for manifold-valued graphs.
problem Graphs with features in a Riemannian manifold.
method Diffusion layer and tangent multilayer perceptron.
result Outperforms state-of-the-art networks on Alzheimer's classification.
AbDiffuser generates full-atom antibodies with sequence and structure fidelity.
problem Generating high-fidelity antibodies with both structure and sequence information.
method Equivariant and physics-informed diffusion model with novel protein structure representation.
result AbDiffuser generates antibodies with sequence and structural properties matching a reference set.
SymPE breaks symmetries in equivariant networks, improving performance across various tasks.
problem Equivariant networks cannot break symmetries, leading to poor performance in tasks with symmetrical inputs.
method Novel equivariant conditional distributions and randomized canonicalization.
result SymPE significantly improves performance of group-equivariant and graph neural networks.
Geometry arising from two diffusion operators (smooth semi-elliptic, second order differential operators) on different spaces but intertwined by a smooth map is described. Particular cases arise from Riemannian submersions when the operators are Laplace-Beltrami operators, from equivariant operators on the total space …
New method learns diverse protein scaffolds for motif design.
problem Designing long, diverse protein scaffolds for specific motifs.
method E(3)-equivariant graph neural network for diffusion modeling.
result First to guarantee conditional sampling from diffusion models.
Given a pair of second order diffusion operators, one on the total space of a principle bundle N and the other on the base space M, intertwined by the projection π:N→M, if the operator A on the base manifold has constant rank, we define a semi-connection on the principal bundle which allows to spl…
This paper tackles infinite-dimensional diffusion bridge simulation using operator learning.
problem Challenges in simulating diffusion bridges for modeling natural data due to intractable drift terms and continuous data representations.
method Merges score matching techniques with operator learning to directly learn infinite-dimensional bridges.
result Demonstrates high efficacy in simulating diffusion bridges for various applications, including real-world biological data.
LoRAs enable efficient adaptation of large models; this paper explores processing LoRA weights with machine learning.
problem Efficient processing of low-rank weight decompositions in large finetuned models.
method Developed symmetry-aware invariant and equivariant LoL models to process LoRA weights.
result LoL models can predict CLIP scores, finetuning data attributes, and accuracy on downstream tasks.
GCDM generates valid large 3D molecules and optimizes existing molecules.
problem Lack of geometric properties in 3D molecule generation models.
method Introduces Geometry-Complete Diffusion Model (GCDM) using equivariant GNNs.
result Significantly outperforms existing models in 3D molecule generation and optimization.
New model learns graph spectra accurately, outperforming existing methods.
problem Graph diffusion models struggle to distinguish certain graph families and their spectra.
method Leveraged random matrix theory to analytically extract spectral properties, introducing Dyson Diffusion Model.
result Dyson Diffusion Model learns graph spectra accurately and outperforms existing models.
New metric explains neural network performance, simplifying generalization error calculation.
problem Precise characterization of neural network generalization error.
method Introducing Representation Gap, linking to intrinsic dimension and equivariant diffusion models.
result Asymptotic equivalent of Representation Gap is governed by intrinsic dimension, easy to estimate.
GLAD improves latent graph generation by quantizing discrete latent space.
problem Latent space graph generative models lack performance and make unnatural assumptions.
method Adapting diffusion bridges to a discrete latent space, avoiding data space decompositions.
result GLAD achieves competitive performance on graph benchmark datasets.
Extends neural diffusion processes for multi-task regression.
problem Limited to single-task inference, existing formulations cannot capture dependencies across related tasks.
method Introduces a task encoder to condition diffusion model on low-dimensional representations of context observations.
result Improves predictive performance and uncertainty calibration across related functions.
New model generates realistic single-cell gene expression data.
problem Generating realistic single-cell gene expression profiles is challenging.
method scLDM, a latent diffusion model using Diffusion Transformers and linear interpolants.
result Superior performance in generating realistic single-cell gene expression data.
Paper introduces a new sampling method combining Consistency Models with importance sampling.
problem Inherent errors in samples and high NFEs for high-quality samples in Boltzmann distributions.
method Combines Consistency Models with importance sampling to produce unbiased samples with minimal NFEs.
result Produces unbiased samples using only 6-25 NFEs, comparable to 100 NFEs for DDPMs.
PARD generates graphs efficiently and invariantly to node ordering.
problem Graph generation sensitivity to node ordering.
method Integrates autoregressive and diffusion models with a partial order for nodes and edges.
result PARD achieves state-of-the-art performance on molecular and non-molecular datasets.
A new method relaxes molecules without needing non-equilibrium data.
problem Molecular relaxation requires understanding non-equilibrium structures.
method MoreRed: molecular relaxation by reverse diffusion with time step prediction.
result MoreRed learns a simpler pseudo potential energy surface.
Framework learns surrogates for molecular dynamics across multiple time-scales.
problem Stable molecular dynamics simulations require small time-steps, but long-time-scale moments need repeated simulations.
method Implicit Transfer Operator Learning with denoising diffusion probabilistic models and SE(3) equivariant architecture.
result Models can generate self-consistent stochastic dynamics across multiple time-scales.
Generative model for hypergraphs captures complex interactions without pairwise reductions.
problem Challenges in generating realistic hypergraphs with pairwise reductions.
method Structured stochastic diffusion on relaxed incidence matrices.
result Generative model preserves structure-aware noising and yields explicit Gaussian law.
SILVR generates new molecules fitting protein binding sites.
problem Generating novel small molecule compounds for drug design.
method Selective Iterative Latent Variable Refinement (SILVR) for diffusion-based molecule generation.
result SILVR can generate new molecules similar in shape to original fragments without protein knowledge.
New Wasserstein divergence improves generative model robustness and structure preservation.
problem Improving generative model robustness and structure preservation.
method Introduces a novel Wasserstein-1 path-space divergence and a WUP theorem.
result Derives robustness and generalization bounds for flow-based models.
New method quantifies uncertainty in imaging problems.
problem Uncertainty quantification in imaging inverse problems.
method Equivariant bootstrapping based on parametric bootstrap algorithm.
result Delivers accurate high-dimensional confidence regions.
In this paper, we consider the heat flow for Yang-Mills connections on R5×SO(5). In the SO(5)−equivariant setting, the Yang-Mills heat equation reduces to a single semilinear reaction-diffusion equation for which an explicit self-similar blowup solution was found by Weinkove \cite{Wei04}. We prove …
Study of invariants on manifolds with boundary involving equivariant spectral flow and η-invariants.
problem Equivariant invariants on manifolds with boundary.
method Analysis of Dirac operators, winding numbers, spectral flow, Maslov indices, and η-invariants.
result Established relation between equivariant η-invariants and Maslov triple indices.
Group-equivariant subsampling layers improve CNNs' equivariance.
problem Non-translation equivariance in subsampling operations.
method Translation and group-equivariant subsampling/upsampling layers.
result Group-equivariant autoencoders learn equivariant representations.
Study of equivariant ribbon concordance using Khovanov homology.
problem Understanding equivariant ribbon concordance.
method Functoriality of equivariant Khovanov homology under equivariant cobordisms, and induced split injection.
result Equivariant ribbon concordances induce a split injection on equivariant Khovanov homology.
Defines a new homomorphism for strongly invertible knots, proving equivariant algebraic concordance.
problem Equivariant algebraic concordance of strongly invertible knots.
method Defining a homomorphism Φ from equivariant concordance group to a new equivariant algebraic concordance group, proving it lifts known homomorphisms and provides new obstructions. result Obtains a new obstruction to equivariant sliceness and novel lower bounds on equivariant slice genus.
Defines an equivariant Ruelle dynamical zeta function for flows on manifolds.
problem Defining a zeta function for equivariant flows on manifolds.
method Equivariant generalization of Guillemin's trace formula.
result Computes the equivariant Ruelle zeta function in various examples.
Study of equivariant movie moves for involutive links.
problem Equivariant cobordisms between involutive links.
method Equivariant Morse theory and singularity theory.
result 39 equivariant movie moves for isotopic cobordisms.
We define the equivariant holonomy of an invariant connection on a principal U(1)-bundle. The properties of the ordinary holonomy are generalized to the equivariant setting. In particular, equivariant U(1)-bundles with connection are shown to be classified by its equivariant holonomy modulo isomorphisms. We also show t…
A bound on knot unknotting using equivariant signature.
problem Equivariant unknotting of knots.
method Analysis of strongly invertible knots and application of equivariant unknotting moves.
result The equivariant signature provides a lower bound for the equivariant unknotting number.
New proof for 4D symplectic manifolds: equivariant cohomology determines diffeotype.
problem Determining if 4D symplectic manifolds are diffeomorphic based on their equivariant cohomology.
method Proved that equivariant cohomology rings of Hamiltonian circle actions on 4D symplectic manifolds determine their equivariant diffeotypes.
result Isomorphism of equivariant cohomology rings implies equivariant diffeomorphism for 4D symplectic manifolds.
The paper develops methods for calculating equivariant homology from Morse functions.
problem Calculating equivariant homology from equivariant Morse functions.
method Alter equivariant Morse functions to stable ones, use generic equivariant metrics, and analyze the Morse spectral sequence.
result Equivariant Morse functions induce a filtration that computes equivariant homology.
Efficiently samples and learns densities with symmetries using equivariant methods.
problem Efficiently sampling and learning densities with symmetries.
method Equivariant Stein Variational Gradient Descent (SVGD) and equivariant energy based models.
result Improves and scales up training of energy based models.
Study shows non-equivariant and equivariant non-orientable 4-genus of periodic knots can differ.
problem Exploring differences in non-orientable 4-genus for periodic knots.
method Analyzed p-periodic knots, showing differences in equivariant and non-equivariant non-orientable 4-genus.
result Differences exist in non-equivariant and equivariant non-orientable 4-genus for periodic knots.
In this paper, we establish an infinitesimal equivariant index formula in the noncommutative geometry framework using Greiner's approach to heat kernel asymptotics. An infinitesimal equivariant index formula for odd dimensional manifolds is also given. We define infinitesimal equivariant eta cochains, prove their regul…