相关论文: Constructing an olfactory perceptual space and pre…

Accurate sensing of chemical concentrations is essential for numerous biological processes. The accuracy of this sensing, for small numbers of molecules, is limited by shot noise. Corresponding theoretical limits on sensing precision, as a…

Odor sensory evaluation has a broad application in food, clothing, cosmetics, and other fields. Traditional artificial sensory evaluation has poor repeatability, and the machine olfaction represented by the electronic nose (E-nose) is…

Building on the computer science concept of code smells, we initiate the study of law smells, i.e., patterns in legal texts that pose threats to the comprehensibility and maintainability of the law. With five intuitive law smells as running…

This paper makes the case that a powerful new discipline, which we term perception engineering, is steadily emerging. It follows from a progression of ideas that involve creating illusions, from historical paintings and film, to video games…

We present a model for olfactory coding based on spatial representation of glomerular responses. In this model distinct odorants activate specific subsets of glomeruli, dependent upon the odorant's chemical identity and concentration. The…

Recent work has shown how predictive modeling can endow agents with rich knowledge of their surroundings, improving their ability to act in complex environments. We propose question-answering as a general paradigm to decode and understand…

It is well recognized that sensory perceptions and language have interconnections through numerous studies in psychology, neuroscience, and sensorial linguistics. Set in this rich context we ask whether the use of sensorial language in…

Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

There is an intuitive analogy of an organic chemist's understanding of a compound and a language speaker's understanding of a word. Consequently, it is possible to introduce the basic concepts and analyze potential impacts of linguistic…

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…

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to navigate chemical space…

We provide a novel notion of what it means to be interpretable, looking past the usual association with human understanding. Our key insight is that interpretability is not an absolute concept and so we define it relative to a target model,…

There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but ignore the vast textual knowledge available in chemistry.…

In semantic technologies, the shared common understanding of the structure of information among artifacts (people or software agents) can be realized by building an ontology. To do this, it is imperative for an ontology builder to answer…

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Natural language is expected to be a key medium for various human-machine interactions in the era of large language models. When it comes to the biochemistry field, a series of tasks around molecules (e.g., property prediction, molecule…

Both scientists and children make important structural discoveries, yet their computational underpinnings are not well understood. Structure discovery has previously been formalized as probabilistic inference about the right structural form…

Conventional wisdom of materials modelling stipulates that both chemical composition and crystal structure are integral in the prediction of physical properties. However, recent developments challenge this by reporting accurate…

The integration of molecular and natural language representations has emerged as a focal point in molecular science, with recent advancements in Language Models (LMs) demonstrating significant potential for comprehensive modeling of both…