相关论文: Energy-Guided Generative Modeling for Low-Energy M…

The discovery of new energetic materials remains a pressing challenge hindered by limited availability of high-quality data. To address this, we have developed generative molecular language models that have been pretrained on extensive…

Low-energy molecular conformers generation (MCG) is a foundational yet challenging problem in drug discovery. Denoising-based methods include diffusion and flow-matching methods that learn mappings from a simple base distribution to the…

This paper studies the cooperative learning of two generative flow models, in which the two models are iteratively updated based on the jointly synthesized examples. The first flow model is a normalizing flow that transforms an initial…

Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions and properties. To address exploration inefficiency,…

Flow-based generative models have demonstrated promising performance across a broad spectrum of data modalities (e.g., image and text). However, there are few works exploring their extension to unordered data (e.g., spatial point set),…

Simulating trajectories of dynamical systems is a fundamental problem in a wide range of fields such as molecular dynamics, biochemistry, and pedestrian dynamics. Machine learning has become an invaluable tool for scaling physics-based…

We introduce a generative learning framework to model high-dimensional parametric systems using gradient guidance and virtual observations. We consider systems described by Partial Differential Equations (PDEs) discretized with structured…

Granular flows govern many natural and industrial processes, yet their interior kinematics and mechanics remain largely unobservable, as experiments access only boundaries or free surfaces. Conventional numerical simulations are…

Discovering functional crystalline materials entails navigating an immense combinatorial design space. While recent advances in generative artificial intelligence have enabled the sampling of chemically plausible compositions and…

In order to efficiently explore the chemical space of all possible small molecules, a common approach is to compress the dimension of the system to facilitate downstream machine learning tasks. Towards this end, we present a data driven…

Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. However,…

The conventional understanding of adversarial training in generative adversarial networks (GANs) is that the discriminator is trained to estimate a divergence, and the generator learns to minimize this divergence. We argue that despite the…

Estimating three-dimensional conformations of a molecular graph allows insight into the molecule's biological and chemical functions. Fast generation of valid conformations is thus central to molecular modeling. Recent advances in…

Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because candidate generation is combinatorial and stability is only…

Flow Matching has emerged as a powerful framework for learning continuous transformations between distributions, enabling high-fidelity generative modeling. This work introduces Symmetrical Flow Matching (SymmFlow), a new formulation that…

Understanding and predicting object motion from egocentric video is fundamental to embodied perception and interaction. However, generating physically consistent 6DoF trajectories remains challenging due to occlusions, fast motion, and the…

The growing energy demands of computational systems necessitate a fundamental shift from performance-centric design to one that treats energy consumption as one of the primary design considerations. Current approaches treat energy…

Modern generative modeling methods have demonstrated strong performance in learning complex data distributions from clean samples. In many scientific and imaging applications, however, clean samples are unavailable, and only noisy or…

Weak gravitational lensing maps compactly encode the evolution of cosmic large-scale structure and are a key tool for cosmological analyses. Performing inference directly at the map level allows flexible choices of statistics and can…

Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…