相关论文: AROMMA: Unifying Olfactory Embeddings for Single M…

Hyperspectral imagery collected from airborne or satellite sources inevitably suffers from spectral variability, making it difficult for spectral unmixing to accurately estimate abundance maps. The classical unmixing model, the linear…

Embeddings from contemporary natural language processing (NLP) models are commonly used as numerical representations for words or sentences. However, odor descriptor words, like "leather" or "fruity", vary significantly between their…

Predicting olfactory perception directly from molecular structure is central to fragrance design that plays a role in a wide range of industries, such as perfumery, food and beverage, and health care. Among olfactory attributes, odor…

Object detection models typically rely on predefined categories, limiting their ability to identify novel objects in open-world scenarios. To overcome this constraint, we introduce ADAM: Autonomous Discovery and Annotation Model, a…

Recent healthcare foundation models have achieved strong predictive performance through large scale self supervised learning, yet their latent representations frequently entangle physiologic severity, intervention intensity, observational…

We propose a method that learns a discriminative yet semantic space for object categorization, where we also embed auxiliary semantic entities such as supercategories and attributes. Contrary to prior work which only utilized them as side…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

We propose Adjustable Molecular Representation (AdaMR), a new large-scale uniform pre-training strategy for small-molecule drugs, as a novel unified pre-training strategy. AdaMR utilizes a granularity-adjustable molecular encoding strategy,…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

Effectively integrating molecular graph structures with Large Language Models (LLMs) is a key challenge in drug discovery. Most existing multi-modal alignment methods typically process these structures by fine-tuning the LLM or adding a…

Machine learning, and representation learning in particular, has the potential to facilitate drug discovery by screening a large chemical space in silico. A successful approach for representing molecules is to treat them as a graph and…

Most existing One-Class Collaborative Filtering (OC-CF) algorithms estimate a user's preference as a latent vector by encoding their historical interactions. However, users often show diverse interests, which significantly increases the…

Deep learning-based models are utilized to achieve state-of-the-art performance for recommendation systems. A key challenge for these models is to work with millions of categorical classes or tokens. The standard approach is to learn…

Olfactory perception plays a critical role in both human and organismal interactions, yet understanding of its underlying mechanisms and influencing factors remain insufficient. Molecular structures influence odor perception through…

Model merging offers a scalable alternative to multi-task learning but often yields suboptimal performance on classification tasks. We attribute this degradation to a geometric misalignment between the merged encoder and static…

In color vision, the quantitative rules for mixing lights to make a target color are well understood. By contrast, the rules for mixing odorants to make a target odor remain elusive. A solution to this problem in vision relied on…

Animals smelling in the real world use a small number of receptors to sense a vast number of natural molecular mixtures, and proceed to learn arbitrary associations between odors and valences. Here, we propose a new interpretation of how…

The field of bioinformatics has seen significant progress, making the cross-modal text-molecule retrieval task increasingly vital. This task focuses on accurately retrieving molecule structures based on textual descriptions, by effectively…

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…

The homography matrix is a key component in various vision-based robotic tasks. Traditionally, homography estimation algorithms are classified into feature- or intensity-based. The main advantages of the latter are their versatility,…