相关论文: Molecular Odor Prediction with Harmonic Modulated …

Molecular odor prediction is the process of using a molecule's structure to predict its smell. While accurate prediction remains challenging, AI models can suggest potential odors. Existing methods, however, often rely on basic descriptors…

Understanding how molecular structure gives rise to odor perception remains a long-standing challenge, with ongoing debate over whether olfaction is primarily governed by molecular shape, vibrational properties, or their interplay at the…

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…

The application of deep learning techniques on aroma-chemicals has resulted in models more accurate than human experts at predicting olfactory qualities. However, public research in this domain has been limited to predicting the qualities…

Predicting the relationship between a molecule's structure and its odor remains a difficult, decades-old task. This problem, termed quantitative structure-odor relationship (QSOR) modeling, is an important challenge in chemistry, impacting…

Navigation by scent is a capability in robotic systems that is rising in demand. However, current methods often suffer from ambiguities, particularly when robots misattribute odours to incorrect objects due to limitations in olfactory…

Olfaction sensing in autonomous robotics faces challenges in dynamic operations, energy efficiency, and edge processing. It necessitates a machine learning algorithm capable of managing real-world odor interference, ensuring resource…

In partial multi-label learning (PML), each instance is associated with a set of candidate labels containing both ground-truth and noisy labels. The presence of noisy labels disrupts the correspondence between features and labels, degrading…

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…

Olfaction -- how molecules are perceived as odors to humans -- remains poorly understood. Recently, the principal odor map (POM) was introduced to digitize the olfactory properties of single compounds. However, smells in real life are not…

We explore a suite of generative modelling techniques to efficiently navigate and explore the complex landscapes of odor and the broader chemical space. Unlike traditional approaches, we not only generate molecules but also predict the odor…

One of the key challenges to predict odor from molecular structure is unarguably our limited understanding of the odor space and the complexity of the underlying structure-odor relationships. Here, we show that the predictive performance of…

Digital sensing faces challenges in developing sustainable methods to extend the applicability of customized e-noses to complex body odor volatilome (BOV). To address this challenge, we developed MORE-ML, a computational framework that…

Optimizing chemical molecules for desired properties lies at the core of drug development. Despite initial successes made by deep generative models and reinforcement learning methods, these methods were mostly limited by the requirement of…

This research introduces a Machine Learning-centric approach to replicate olfactory experiences, validated through experimental quantification of perfume perception. Key contributions encompass a hybrid model connecting perfume molecular…

We present a novel multimodal language model approach for predicting molecular properties by combining chemical language representation with physicochemical features. Our approach, MULTIMODAL-MOLFORMER, utilizes a causal multistage feature…

The prediction of odor characters is still impossible based on the odorant molecular structure. We designed a CNN-based regressor for computed parameters in molecular vibrations (CNN\_vib), in order to investigate the ability to predict…

Training data are usually limited or heterogeneous in many chemical and biological applications. Existing machine learning models for chemistry and materials science fail to consider generalizing beyond training domains. In this article, we…

The coexistence of multiple defect categories as well as the substantial class imbalance problem significantly impair the detection of sewer pipeline defects. To solve this problem, a multi-label pipe defect recognition method is proposed…

Molecular communication (MC) has promising potential and a wide range of applications. However, odor-based communication which is common in nature, has not been sufficiently examined within the context of MC, yet. In this paper, we…