相关论文: DriftingMol: Decoder-Coupled Drift for One-Pass Pr…

The integration of Vector Quantised Variational AutoEncoder (VQ-VAE) with autoregressive models as generation part has yielded high-quality results on image generation. However, the autoregressive models will strictly follow the progressive…

Diffusion models generate high-quality images but require dozens of forward passes. We introduce Distribution Matching Distillation (DMD), a procedure to transform a diffusion model into a one-step image generator with minimal impact on…

The assumption of conditional independence among observed variables, primarily used in the Variational Autoencoder (VAE) decoder modeling, has limitations when dealing with high-dimensional datasets or complex correlation structures among…

Diffusion models (DMs) have revolutionized generative learning. They utilize a diffusion process to encode data into a simple Gaussian distribution. However, encoding a complex, potentially multimodal data distribution into a single…

We introduce MolMiner, a fragment-based, geometry-aware, and order-agnostic autoregressive model for molecular design. MolMiner supports conditional generation of molecules over twelve properties, enabling flexible control across…

With the emergence of diffusion models as a frontline generative model, many researchers have proposed molecule generation techniques with conditional diffusion models. However, the unavoidable discreteness of a molecule makes it difficult…

A generative model capable of sampling realistic molecules with desired properties could accelerate chemical discovery across a wide range of applications. Toward this goal, significant effort has focused on developing models that jointly…

Mass spectrometry (MS) stands as a cornerstone analytical technique for molecular identification, yet de novo structure elucidation from spectra remains challenging due to the combinatorial complexity of chemical space and the inherent…

Studying the process of divertor detachment and the associated complex interplay of plasma dynamics and atomic physics processes is of utmost importance for future fusion reactors. Whilst simplified analytical models exist to interpret the…

We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…

The temperature dependence of the nuclear free induction decay in the presence of a magnetic-field gradient was found to exhibit motional narrowing in gases upon heating, a behavior that is opposite to that observed in liquids. This has led…

Efficient dynamic point cloud compression (DPCC) critically depends on accurate motion estimation and compensation. However, the inherently irregular structure and substantial local variations of point clouds make this task highly…

Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design,…

Dynamic Mode Decomposition (DMD) is an unsupervised machine learning method that has attracted considerable attention in recent years owing to its equation-free structure, ability to easily identify coherent spatio-temporal structures in…

Transition metal dichalcogenides have been the primary materials of interest in the field of valleytronics for their potential in information storage, yet the limiting factor has been achieving long valley decoherence times. We explore the…

A discrete drift-diffusion model is derived from a microscopic sequential tunneling model of charge transport in weakly coupled superlattices provided temperatures are low or high enough. Realistic transport coefficients and novel contact…

Efficiently compiling quantum operations remains a major bottleneck in scaling quantum computing. Today's state-of-the-art methods achieve low compilation error by combining search algorithms with gradient-based parameter optimization, but…

Human motion is inherently continuous and dynamic, posing significant challenges for generative models. While discrete generation methods are widely used, they suffer from limited expressiveness and frame-wise noise artifacts. In contrast,…

The de novo generation of molecules with desirable properties is a critical challenge, where diffusion models are computationally intensive and autoregressive models struggle with error propagation. In this work, we introduce the Graph…

Understanding the motion of particles with ligand-receptors is important for biomedical applications and material design. Yet, even among a single design, the prototypical DNA-coated colloids, seemingly similar micrometric particles hop or…