相关论文: Molecular Odor Prediction Based on Multi-Feature G…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

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…

Olfaction, the sense of smell, has received scant attention from a signal processing perspective in comparison to audition and vision. In this paper, we develop a signal processing paradigm for olfactory signals based on new scientific…

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…

We introduce Quantum Graph Attention Networks (QGATs) as trainable quantum encoders for inductive learning on graphs, extending the Quantum Graph Neural Networks (QGNN) framework. QGATs leverage parameterized quantum circuits to encode node…

This work considers the task of representation learning on the attributed relational graph (ARG). Both the nodes and edges in an ARG are associated with attributes/features allowing ARGs to encode rich structural information widely observed…

Quantum machine learning is a promising direction for building more efficient and expressive models, particularly in domains where understanding complex, structured data is critical. We present the Quantum Graph Transformer (QGT), a hybrid…

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…

We seek to (i) characterize the learning architectures exploited in biological neural networks for training on very few samples, and (ii) port these algorithmic structures to a machine learning context. The Moth Olfactory Network is among…

Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT…

The olfactory system of male moths is exquisitely sensitive to pheromones emitted by females and transported in the environment by atmospheric turbulence. Moths respond to minute amounts of pheromones and their behavior is sensitive to the…

Olfaction lies at the intersection of chemical structure, neural encoding, and linguistic perception, yet existing representation methods fail to fully capture this pathway. Current approaches typically model only isolated segments of the…

Molecular communication is a new, active area of research that has created a paradigm shift in the way a communication system is perceived. An artificial molecular communication network is created using biological molecules for encoding,…

Attribute reconstruction is used to predict node or edge features in the pre-training of graph neural networks. Given a large number of molecules, they learn to capture structural knowledge, which is transferable for various downstream…

Procuring expressive molecular representations underpins AI-driven molecule design and scientific discovery. The research mainly focuses on atom-level homogeneous molecular graphs, ignoring the rich information in subgraphs or motifs.…

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…

Predicting bioactivity and physical properties of molecules is a longstanding challenge in drug design. Most approaches use molecular descriptors based on a 2D representation of molecules as a graph of atoms and bonds, abstracting away the…

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

In recent years, molecular representation learning has emerged as a key area of focus in various chemical tasks. However, many existing models fail to fully consider the geometric information of molecular structures, resulting in less…