相关论文: Deep Learning Foundation Models from Classical Mol…

Over the past few years, we have seen fundamental breakthroughs in core problems in machine learning, largely driven by advances in deep neural networks. At the same time, the amount of data collected in a wide array of scientific domains…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

We introduce Poseidon, a foundation model for learning the solution operators of PDEs. It is based on a multiscale operator transformer, with time-conditioned layer norms that enable continuous-in-time evaluations. A novel training strategy…

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Deep learning has emerged as a transformative methodology in modern cosmology, providing powerful tools to extract meaningful physical information from complex astronomical datasets. This paper implements a novel Bayesian graph deep…

Ordinary differential equations (ODEs) are central to scientific modelling, but inferring their vector fields from noisy trajectories remains challenging. Current approaches such as symbolic regression, Gaussian process (GP) regression, and…

Rapid development of large-scale pre-training has resulted in foundation models that can act as effective feature extractors on a variety of downstream tasks and domains. Motivated by this, we study the efficacy of pre-trained vision models…

Currently, deep neural networks are the state of the art on problems such as speech recognition and computer vision. In this extended abstract, we show that shallow feed-forward networks can learn the complex functions previously learned by…

In chemical processing and bioprocessing, conventional online sensors are limited to measure only basic process variables like pressure and temperature, pH, dissolved O and CO$_2$ and viable cell density (VCD). The concentration of other…

Deep learning has been applied to various tasks in the field of machine learning and has shown superiority to other common procedures such as kernel methods. To provide a better theoretical understanding of the reasons for its success, we…

Model discovery aims to uncover governing differential equations of dynamical systems directly from experimental data. Benchmarking such methods is essential for tracking progress and understanding trade-offs in the field. While prior…

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

Accurate prediction of diverse chemical properties is crucial for advancing molecular design and materials discovery. Here we present a versatile approach that uses the intermediate information of a universal neural network potential as a…

Researchers have been highly active to investigate the classical machine learning workflow and integrate best practices from the software engineering lifecycle. However, deep learning exhibits deviations that are not yet covered in this…

Recent developments in 3D vision have enabled significant progress in inferring neural fluid fields and realistic rendering of fluid dynamics. However, these methods require dense captures of real-world flows, which demand specialized…

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of…

We present a machine learning approach for model-independent new physics searches. The corresponding algorithm is powered by recent large-scale implementations of kernel methods, nonparametric learning algorithms that can approximate any…

Performance optimization of deep learning models is conducted either manually or through automatic architecture search, or a combination of both. On the other hand, their performance strongly depends on the target hardware and how…

We consider the use of Deep Learning methods for modeling complex phenomena like those occurring in natural physical processes. With the large amount of data gathered on these phenomena the data intensive paradigm could begin to challenge…

Chemical Language Models (CLMs) pre-trained on large scale molecular data are widely used for molecular property prediction. However, the common belief that increasing training resources such as model size, dataset size, and training…