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

Correlation is not causation. As simple as this widely agreed-upon statement may seem, scientifically defining causality and using it to drive our modern biomedical research is immensely challenging. In this perspective, we attempt to…

Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…

A recent Science paper (Bushdid et al, 2014)[1] proposed that humans can discriminate between at least a trillion olfactory stimuli. Here we show that this claim is the result of a fragile estimation framework capable of producing nearly…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Machine learning-based design has gained traction in the sciences, most notably in the design of small molecules, materials, and proteins, with societal implications spanning drug development and manufacturing, plastic degradation, and…

We investigate the extent to which modern, neural language models are susceptible to structural priming, the phenomenon whereby the structure of a sentence makes the same structure more probable in a follow-up sentence. We explore how…

Olfactory cues can enhance immersion in interactive media, yet smell remains rare because it is difficult to author and synchronize with dynamic video. Prior olfactory interfaces rely on designer triggers and fixed event-to-odor mappings…

Glass formation is one of the most interesting phenomena in the condensed matter field. Considerable effort has gone into understanding and predicting the glass formability. However, the previous prediction requires the glass first made…

Designing new chemical compounds with desired pharmaceutical properties is a challenging task and takes years of development and testing. Still, a majority of new drugs fail to prove efficient. Recent success of deep generative modeling…

Distributional models are derived from co-occurrences in a corpus, where only a small proportion of all possible plausible co-occurrences will be observed. This results in a very sparse vector space, requiring a mechanism for inferring…

Reliable predictions of the behaviour of chemical systems are essential across many industries, from nanoscale engineering over validation of advanced materials to nanotoxicity assessment in health and medicine. For the future we therefore…

Public olfaction datasets are small and fragmented across single molecules and mixtures, limiting learning of generalizable odor representations. Recent works either learn single-molecule embeddings or address mixtures via similarity or…

Recent advances in large language models (LLMs) have accelerated their adoption in software engineering contexts. However, concerns persist about the structural quality of the code they produce. In particular, LLMs often replicate poor…

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations…

Providing explainable molecular property predictions is critical for many scientific domains, such as drug discovery and material science. Though transformer-based language models have shown great potential in accurate molecular property…

Discovery of atomistic systems with desirable properties is a major challenge in chemistry and material science. Here we introduce a novel, autoregressive, convolutional deep neural network architecture that generates molecular equilibrium…

Traditional language models treat language as a finite state automaton on a probability space over words. This is a very strong assumption when modeling something inherently complex such as language. In this paper, we challenge this by…

Animal behavior and neural recordings show that the brain is able to measure both the intensity of an odor and the timing of odor encounters. However, whether intensity or timing of odor detections is more informative for olfactory-driven…

'Capsule' models try to explicitly represent the poses of objects, enforcing a linear relationship between an object's pose and that of its constituent parts. This modelling assumption should lead to robustness to viewpoint changes since…

Generating a novel and optimized molecule with desired chemical properties is an essential part of the drug discovery process. Failure to meet one of the required properties can frequently lead to failure in a clinical test which is costly.…