Related papers: Representation-Guided Discrete Molecular Graph Ret…

Scene Graph Generation (SGG) has achieved significant progress recently. However, most previous works rely heavily on fixed-size entity representations based on bounding box proposals, anchors, or learnable queries. As each representation's…

Training-free guided sampling in diffusion models leverages off-the-shelf pre-trained networks, such as an aesthetic evaluation model, to guide the generation process. Current training-free guided sampling algorithms obtain the guidance…

We present a novel information-preserving Chaos Game Representation (CGR) method, also called Reverse-CGR (R-CGR), for biological sequence analysis that addresses the fundamental limitation of traditional CGR approaches - the loss of…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Symbolic regression (SR) aims to discover concise closed-form mathematical equations from data, a task fundamental to scientific discovery. However, the problem is highly challenging because closed-form equations lie in a complex…

Fine-grained visual classification can be addressed by deep representation learning under supervision of manually pre-defined targets (e.g., one-hot or the Hadamard codes). Such target coding schemes are less flexible to model inter-class…

Many applications of deep learning for image generation use perceptual losses for either training or fine-tuning of the generator networks. The use of perceptual loss however incurs repeated forward-backward passes in a large image…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

Recently, template-based (TB) and template-free (TF) molecule graph learning methods have shown promising results to retrosynthesis. TB methods are more accurate using pre-encoded reaction templates, and TF methods are more scalable by…

Retrieval-augmented generation (RAG) has emerged as a pivotal method for expanding the knowledge of large language models. To handle complex queries more effectively, researchers developed Adaptive-RAG (A-RAG) to enhance the generated…

Retrieval-Augmented Generation (RAG) offers a cost-effective approach to injecting real-time knowledge into large language models (LLMs). Nevertheless, constructing and validating high-quality knowledge repositories require considerable…

Continuous-time dynamic graphs (CTDGs) are essential for modeling interconnected, evolving systems. Traditional methods for extracting knowledge from these graphs often depend on feature engineering or deep learning. Feature engineering is…

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…

Score-based models have recently been introduced as a richer framework to model distributions in high dimensions and are generally more suitable for generative tasks. In score-based models, a generative task is formulated using a parametric…

Guidance techniques are commonly used in diffusion and flow models to improve image quality and input consistency for conditional generative tasks such as class-conditional and text-to-image generation. In particular, classifier-free…

Motivation: Despite its great success in various physical modeling, differential geometry (DG) has rarely been devised as a versatile tool for analyzing large, diverse and complex molecular and biomolecular datasets due to the limited…

Latent Consistency Distillation (LCD) has emerged as a promising paradigm for efficient text-to-image synthesis. By distilling a latent consistency model (LCM) from a pre-trained teacher latent diffusion model (LDM), LCD facilitates the…

Dynamic graph representation learning has emerged as a crucial research area, driven by the growing need for analyzing time-evolving graph data in real-world applications. While recent approaches leveraging recurrent neural networks (RNNs)…

Learning low-dimensional representations of single-cell transcriptomics has become instrumental to its downstream analysis. The state of the art is currently represented by neural network models such as variational autoencoders (VAEs) which…

Dataset distillation has emerged as an effective strategy, significantly reducing training costs and facilitating more efficient model deployment. Recent advances have leveraged generative models to distill datasets by capturing the…