相关论文: Pretraining Graph Transformers with Atom-in-a-Mole…

In this paper we delve into the properties of transformers, attained through self-supervision, in the point cloud domain. Specifically, we evaluate the effectiveness of Masked Autoencoding as a pretraining scheme, and explore Momentum…

Recent work explored the potential of large-scale Transformer-based pre-trained models, especially Pre-trained Language Models (PLMs) in natural language processing. This raises many concerns from various perspectives, e.g., financial costs…

The shape of a molecule determines its physicochemical and biological properties. However, it is often underrepresented in standard molecular representation learning approaches. Here, we propose using the Euler Characteristic Transform…

We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a…

Machine learning (ML) has been playing important roles in drug discovery in the past years by providing (pre-)screening tools for prioritising chemical compounds to pass through wet lab experiments. One of the main ML tasks in drug…

Understanding how small molecules perturb gene expression is essential for uncovering drug mechanisms, predicting off-target effects, and identifying repurposing opportunities. While prior deep learning frameworks have integrated multimodal…

Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…

Pre-training on graph neural networks (GNNs) aims to learn transferable knowledge for downstream tasks with unlabeled data, and it has recently become an active research area. The success of graph pre-training models is often attributed to…

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs…

Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them…

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

Many healthcare applications are inherently multimodal, involving several physiological signals. As sensors for these signals become more common, improving machine learning methods for multimodal healthcare data is crucial. Pretraining…

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…

For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…

Graph learning models have demonstrated great prowess in learning expressive representations from large-scale graph data in a wide variety of real-world scenarios. As a prevalent strategy for training powerful graph learning models, the…

Recently, we have observed that Large Multi-modal Models (LMMs) are revolutionizing the way machines interact with the world, unlocking new possibilities across various multi-modal applications. To adapt LMMs for downstream tasks,…

GraphRT is a graph based deep learning model that predicts the retention time (RT) of peptides in liquid chromatography tandem mass spectrometry (LC MSMS) experiments. Each amino acid is represented as a graph, capturing its atomic and…

The principal benefit of unsupervised representation learning is that a pre-trained model can be fine-tuned where data or labels are scarce. Existing approaches for graph representation learning are domain specific, maintaining consistent…

Side information of items, e.g., images and text description, has shown to be effective in contributing to accurate recommendations. Inspired by the recent success of pre-training models on natural language and images, we propose a…

Predicating macroscopic influences of drugs on human body, like efficacy and toxicity, is a central problem of small-molecule based drug discovery. Molecules can be represented as an undirected graph, and we can utilize graph convolution…