相关论文: Pre-training Transformers for Molecular Property P…

In this paper, we consider the problem of learning a linear regression model on a data domain of interest (target) given few samples. To aid learning, we are provided with a set of pre-trained regression models that are trained on…

Emotion recognition is a challenging task due to limited availability of in-the-wild labeled datasets. Self-supervised learning has shown improvements on tasks with limited labeled datasets in domains like speech and natural language.…

In recent years, self-supervised learning has emerged as a powerful tool to harness abundant unlabelled data for representation learning and has been broadly adopted in diverse areas. However, when applied to molecular representation…

Every molecule ever synthesised can be drawn as a 2D skeletal diagram, yet in modern property prediction this universally available representation has received less focus in favour of molecular graphs, 3D conformers, or billion-parameter…

Developing machine learning-based interatomic potentials from ab-initio electronic structure methods remains a challenging task for computational chemistry and materials science. This work studies the capability of transfer learning, in…

Molecular representation learning is fundamental for many drug related applications. Most existing molecular pre-training models are limited in using single molecular modality, either SMILES or graph representation. To effectively leverage…

This paper shows how one can directly apply natural language processing (NLP) methods to classification problems in cheminformatics. Connection between these seemingly separate fields is shown by considering standard textual representation…

Representation learning approaches for robotic manipulation have boomed in recent years. Due to the scarcity of in-domain robot data, prevailing methodologies tend to leverage large-scale human video datasets to extract generalizable…

Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

Simulation-to-Real (Sim2Real) transfer learning, the machine learning technique that efficiently solves a real-world task by leveraging knowledge from computational data, has received increasing attention in materials science as a promising…

Experimental validation of chemical processes is slow and costly, limiting exploration in materials discovery. Machine learning can prioritize promising candidates, but existing data in patents and literature is heterogeneous and difficult…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

In this work, we propose a simple transformer-based baseline for multimodal molecular representation learning, integrating three distinct modalities: SMILES strings, 2D graph representations, and 3D conformers of molecules. A key aspect of…

The increasing number of protein sequences decoded from genomes is opening up new avenues of research on linking protein sequence to function with transformer neural networks. Recent research has shown that the number of known protein…

Artificial intelligence and machine learning have significantly bolstered the technological world. This paper explores the potential of transfer learning in natural language processing focusing mainly on sentiment analysis. The models…

The ability to transfer knowledge from prior experiences to novel tasks stands as a pivotal capability of intelligent agents, including both humans and computational models. This principle forms the basis of transfer learning, where large…

While deep learning has revolutionized research and applications in NLP and computer vision, this has not yet been the case for behavioral modeling and behavioral health applications. This is because the domain's datasets are smaller, have…

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of…