相关论文: Multi-objective fluorescent molecule design with a…

Relying on either deep models or physical models are two mainstream approaches for solving inverse sample reconstruction problems in programmable illumination computational microscopy. Solutions based on physical models possess strong…

A popular approach to protein design is to combine a generative model with a discriminative model for conditional sampling. The generative model samples plausible sequences while the discriminative model guides a search for sequences with…

Optical metasurfaces have been heralded as the platform to integrate multiple functionalities in a compact form-factor, potentially replacing bulky components. A central stepping stone towards realizing this promise is the demonstration of…

We propose an efficient inverse design approach for multifunctional optical elements based on adaptive deep diffractive neural networks (a-D$^2$NNs). Specifically, we introduce a-D$^2$NNs and design two-layer diffractive devices that can…

Conditional diffusion models have achieved remarkable success in various generative tasks recently, but their training typically relies on large-scale datasets that inevitably contain imprecise information in conditional inputs. Such…

Humans can effortlessly locate desired objects in cluttered environments, relying on a cognitive mechanism known as visual search to efficiently filter out irrelevant information and focus on task-related regions. Inspired by this process,…

Generative machine learning models have revolutionized material discovery by capturing complex structure-property relationships, yet extending these approaches to the inverse design of three-dimensional metamaterials remains limited by…

Meta-optics has achieved major breakthroughs in the past decade; however, conventional forward design faces challenges as functionality complexity and device size scale up. Inverse design aims at optimizing meta-optics design but has been…

Multimodal molecular models often suffer from 3D conformer unreliability and modality collapse, limiting their robustness and generalization. We propose MuMo, a structured multimodal fusion framework that addresses these challenges in…

We propose Pullback Flow Matching (PFM), a novel framework for generative modeling on data manifolds. Unlike existing methods that assume or learn restrictive closed-form manifold mappings for training Riemannian Flow Matching (RFM) models,…

The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes…

Foundation models (FM) are transforming artificial intelligence by enabling generalizable, data-efficient solutions across different domains for a broad range of applications. However, the lack of large and diverse datasets limits the…

Diffusion models have emerged as a powerful class of generative models for molecular design, capable of capturing complex structural distributions and achieving high fidelity in 3D molecule generation. However, their widespread use remains…

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…

Integrating conventional optics into compact nanostructured surfaces is the goal of flat optics. Despite the enormous progress of this technology, there are still critical challenges for real world applications due to a limited efficiency…

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled…

Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…

Gasoline blending scheduling uses resource allocation and operation sequencing to meet a refinery's production requirements. The presence of nonlinearity, integer constraints, and a large number of decision variables adds complexity to this…

Relighting is a crucial task with both practical demand and artistic value, and recent diffusion models have shown strong potential by enabling rich and controllable lighting effects. However, as they are typically optimized in semantic…

Ensuring model explainability and robustness is essential for reliable deployment of deep vision systems. Current methods for evaluating robustness rely on collecting and annotating extensive test sets. While this is common practice, the…