相关论文: Generative Pseudo-Force Fields for Molecular Gener…

We propose Energy-based generator matching (EGM), a modality-agnostic approach to train generative models from energy functions in the absence of data. Extending the recently proposed generator matching, EGM enables training of arbitrary…

Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…

Machine learning force fields (MLFFs) have revolutionized molecular simulations by providing quantum mechanical accuracy at the speed of molecular mechanical computations. However, a fundamental reliance of these models on fixed-cutoff…

The modern aerodynamic optimization has a strong demand for parametric methods with high levels of intuitiveness, flexibility, and representative accuracy, which cannot be fully achieved through traditional airfoil parametric techniques. In…

Generative Flow Networks (GFlowNets or GFNs) are probabilistic models predicated on Markov flows, and they employ specific amortization algorithms to learn stochastic policies that generate compositional substances including biomolecules,…

This paper is about the problem of learning a stochastic policy for generating an object (like a molecular graph) from a sequence of actions, such that the probability of generating an object is proportional to a given positive reward for…

Generative Flow Networks (GFlowNets) have been introduced as a method to sample a diverse set of candidates in an active learning context, with a training objective that makes them approximately sample in proportion to a given reward…

We connect a large class of Generative Deep Networks (GDNs) with spline operators in order to derive their properties, limitations, and new opportunities. By characterizing the latent space partition, dimension and angularity of the…

Recent advances in molecular generative models have demonstrated great promise for accelerating scientific discovery, particularly in drug design. However, these models often struggle to generate high-quality molecules, especially in…

Generative diffusion models have emerged as leading models in speech and image generation. However, in order to perform well with a small number of denoising steps, a costly tuning of the set of noise parameters is needed. In this work, we…

Diffusion- and flow-based models usually allocate compute uniformly across space, updating all patches with the same timestep and number of function evaluations. While convenient, this ignores the heterogeneity of natural images: some…

Analytical diffusion models offer a mathematically transparent path to generative modeling by formulating the denoising score as an empirical-Bayes posterior mean. However, this interpretability comes at a prohibitive cost: the standard…

In transfer learning, it is imperative to achieve strong alignment between a pre-trained model and a downstream task. Prior work has done this by proposing task-specific pre-training objectives, which sacrifices the inherent scalability of…

We introduce Spectral Generative Flow Models (SGFMs), a physics-inspired alternative to transformer-based large language models. Instead of representing text or video as sequences of discrete tokens processed by attention, SGFMs treat…

Generative adversarial networks (GANs) were initially proposed to generate images by learning from a large number of samples. Recently, GANs have been used to emulate complex physical systems such as turbulent flows. However, a critical…

Generative feature matching network (GFMN) is an approach for training implicit generative models for images by performing moment matching on features from pre-trained neural networks. In this paper, we present new GFMN formulations that…

Classifier-free guidance is a key component for enhancing the performance of conditional generative models across diverse tasks. While it has previously demonstrated remarkable improvements for the sample quality, it has only been…

Generative modeling in machine learning aims to synthesize new data samples that are statistically similar to those observed during training. While conventional generative models such as GANs and diffusion models typically assume access to…

Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow…

This study introduces a novel AI force field, namely graph-based pre-trained transformer force field (GPTFF), which can simulate arbitrary inorganic systems with good precision and generalizability. Harnessing a large trove of the data and…