相关论文: FreeCG: Free the Design Space of Clebsch-Gordan Tr…

The global attention mechanism is one of the keys to the success of transformer architecture, but it incurs quadratic computational costs in relation to the number of tokens. On the other hand, equivariant models, which leverage the…

Highly accurate force fields are a mandatory requirement to generate predictive simulations. In this regard, Machine Learning Force Fields (MLFFs) have emerged as a revolutionary approach in computational chemistry and materials science,…

Fairness in machine learning is increasingly critical, yet standard approaches often treat data as static points in a high-dimensional space, ignoring the underlying generative structure. We posit that sensitive attributes (e.g., race,…

Machine Learning surrogates for Computational Fluid Dynamics (CFD), particularly Graph Neural Networks (GNNs) and Transformers, have become a new important approach for accelerating physics simulations. However, we identify a critical…

A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent…

Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms due a considerable growth of the model complexity with…

Generating stable molecular conformations typically forces a tradeoff between the physical realism of energy-based relaxation and the sampling efficiency of data-driven generative models. While machine learning force fields (MLFFs) can…

Classifier-Free Guidance (CFG) is a widely adopted technique in diffusion and flow-based generative models, enabling high-quality conditional generation. A key theoretical challenge is characterizing the distribution induced by CFG,…

Recent work by Cohen \emph{et al.} has achieved state-of-the-art results for learning spherical images in a rotation invariant way by using ideas from group representation theory and noncommutative harmonic analysis. In this paper we…

Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often introduce tradeoffs that restrict their practical…

High-quality molecular representations are essential for property prediction and molecular design, yet large labeled datasets remain scarce. While self-supervised pretraining on molecular graphs has shown promise, many existing approaches…

Classifier-Free Guidance (CFG) is an essential component of text-to-image diffusion models, and understanding and advancing its operational mechanisms remains a central focus of research. Existing approaches stem from divergent theoretical…

Classifier-Free Guidance (CFG) serves as the de facto control mechanism for conditional diffusion, yet high guidance scales notoriously induce oversaturation, texture artifacts, and structural collapse. We attribute this failure to a…

We obtain a basis of diagonal free field multi-matrix 2-point correlators in a theory with global symmetry group G. The operators fall into irreducible representations of G. This applies for gauge group U(N) at finite N. For composites made…

Classifier-Free Guidance (CFG) has been widely used in text-to-image diffusion models, where the CFG scale is introduced to control the strength of text guidance on the whole image space. However, we argue that a global CFG scale results in…

Meshfree simulation methods are emerging as compelling alternatives to conventional mesh-based approaches, particularly in the fields of Computational Fluid Dynamics (CFD) and continuum mechanics. In this publication, we provide a…

Machine-learned (ML) coarse-grained (CG) models are a promising tool for significantly enhancing the efficiency of molecular simulations by systematically removing degrees of freedom while retaining fidelity to the underlying fine-grained…

Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…

Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT…

Classifier-Free Guidance (CFG) has emerged as a central approach for enhancing semantic alignment in flow-based diffusion models. In this paper, we explore a unified framework called CFG-Ctrl, which reinterprets CFG as a control applied to…