相关论文: Exploring Synthesizable Chemical Space with Iterat…

Research and education in machine learning needs diverse, representative, and open datasets that contain sufficient samples to handle the necessary training, validation, and testing tasks. Currently, the Recommender Systems area includes a…

A fundamental problem in organic chemistry is identifying and predicting the series of reactions that synthesize a desired target product molecule. Due to the combinatorial nature of the chemical search space, single-step reactant…

Semantic image synthesis is a challenging task with many practical applications. Albeit remarkable progress has been made in semantic image synthesis with spatially-adaptive normalization and existing methods normalize the feature…

Model customization necessitates high-quality and diverse datasets, but acquiring such data remains time-consuming and labor-intensive. Despite the great potential of large language models (LLMs) for data synthesis, current approaches are…

The Class Incremental Semantic Segmentation (CISS) extends the traditional segmentation task by incrementally learning newly added classes. Previous work has introduced generative replay, which involves replaying old class samples generated…

Interactive segmentation models such as the Segment Anything Model (SAM) have demonstrated remarkable generalization on natural images, but they perform suboptimally on remote sensing imagery (RSI) due to severe domain shifts and the…

Inspired by the effectiveness of genetic algorithms and the importance of synthesizability in molecular design, we present SynGA, a simple genetic algorithm that operates directly over synthesis routes. Our method features custom crossover…

Selecting efficient multi-step synthetic routes is a central challenge in organic synthesis, particularly in medicinal and process chemistry, where route choice directly impacts feasibility, cost, and development efficiency. Data-driven…

Retrieval augmented generation (RAG) pipelines are commonly used in tasks such as question-answering (QA), relying on retrieving relevant documents from a vector store computed using a pretrained embedding model. However, if the retrieved…

Robot path planning is difficult to solve due to the contradiction between optimality of results and complexity of algorithms, even in 2D environments. To find an optimal path, the algorithm needs to search all the state space, which costs…

Drug discovery is a complex, resource-intensive process requiring significant time and cost to bring new medicines to patients. Many generative models aim to accelerate drug discovery, but few produce synthetically accessible molecules.…

In a conventional supervised learning setting, a machine learning model has access to examples of all object classes that are desired to be recognized during the inference stage. This results in a fixed model that lacks the flexibility to…

Linearized string representations serve as the foundation of scalable autoregressive molecular generation; however, they introduce a fundamental modality mismatch where a single molecular graph maps to multiple distinct sequences. This…

Retrieval-Augmented Generation (RAG) improves generation quality by incorporating evidence retrieved from large external corpora. However, most existing methods rely on statically selecting top-k passages based on individual relevance,…

The advancement of reasoning capabilities in Large Language Models (LLMs) requires substantial amounts of high-quality reasoning data, particularly in mathematics. Existing data synthesis methods, such as data augmentation from annotated…

Synthesizing high-quality, realistic images from text-descriptions is a challenging task, and current methods synthesize images from text in a multi-stage manner, typically by first generating a rough initial image and then refining image…

Rectified flow is a generative model that learns smooth transport mappings between two distributions through an ordinary differential equation (ODE). Unlike diffusion-based generative models, which require costly numerical integration of a…

We consider particle filters with weakly informative observations (or `potentials') relative to the latent state dynamics. The particular focus of this work is on particle filters to approximate time-discretisations of continuous-time…

Realistic image synthesis is to generate an image that is perceptually indistinguishable from an actual image. Generating realistic looking images with large variations (e.g., large spatial deformations and large pose change), however, is…

Designing protein sequences that fold into a target 3D structure, known as protein inverse folding, is a fundamental challenge in protein engineering. While recent deep learning methods have achieved impressive performance by recovering…