相关论文: A Generative Model for Molecular Distance Geometry

Effective sample size is a standard summary of Markov chain Monte Carlo output, but it is usually attached to scalar or Euclidean summaries chosen by the analyst. For manifold-valued samples this choice is not canonical: coordinate-wise…

Quantum states defined over a parameter space form a Grassmann manifold. To capture the geometry of the associated gauge structure, gauge-invariant quantities are essential. We employ the projector of a multilevel system to quantify the…

Graphical models are useful tools for describing structured high-dimensional probability distributions. Development of efficient algorithms for generating unbiased and independent samples from graphical models remains an active research…

Recent advances in generative models have made exploring design spaces easier for de novo molecule generation. However, popular generative models like GANs and normalizing flows face challenges such as training instabilities due to…

Gaussian Process (GP) regression is a powerful nonparametric Bayesian framework, but its performance depends critically on the choice of covariance kernel. Selecting an appropriate kernel is therefore central to model quality, yet remains…

There has been a growing interest in statistical inference from data satisfying the so-called manifold hypothesis, assuming data points in the high-dimensional ambient space to lie in close vicinity of a submanifold of much lower dimension.…

We introduce a class of generative network models that insert edges by connecting the starting and terminal vertices of a random walk on the network graph. Within the taxonomy of statistical network models, this class is distinguished by…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…

We propose a new Markov chain Monte Carlo method in which trial configurations are generated by evolving a state, sampled from a prior distribution, using a Markov transition matrix. We present two prototypical algorithms and derive their…

The concept of molecular similarity appears in many machine-learning algorithms based on the assumption that molecules with similar representations will also share similar properties. In this work, we propose a new way to study similarity…

Deep generative models like variational autoencoders approximate the intrinsic geometry of high dimensional data manifolds by learning low-dimensional latent-space variables and an embedding function. The geometric properties of these…

We note that most existing approaches for molecular graph generation fail to guarantee the intrinsic property of permutation invariance, resulting in unexpected bias in generative models. In this work, we propose GraphEBM to generate…

Machine Learning (ML)-based unfolding methods have enabled high-dimensional and unbinned differential cross section measurements. While a suite of such methods has been proposed, most focus exclusively on the challenge of statistically…

Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Recent papers have demonstrated the possibility of energy-based text generation by adapting gradient-based sampling algorithms, a paradigm of MCMC algorithms that promises fast convergence. However, as we show in this paper, previous…

Manifold learning methods are an invaluable tool in today's world of increasingly huge datasets. Manifold learning algorithms can discover a much lower-dimensional representation (embedding) of a high-dimensional dataset through non-linear…

Quantum computers can efficiently sample from probability distributions that are believed to be classically intractable, providing a foundation for quantum generative modeling. However, practical training of such models remains challenging,…