相关论文: Transferring a molecular foundation model for poly…

The impressive performance gains of modern language models currently rely on scaling parameters: larger models store more world knowledge and reason better. Yet compressing all world knowledge into parameters is unnecessary, as only a…

Pretraining a neural network on a large dataset is becoming a cornerstone in machine learning that is within the reach of only a few communities with large-resources. We aim at an ambitious goal of democratizing pretraining. Towards that…

Predicting materials properties from composition or structure is of great interest to the materials science community. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when…

The rapid progress of Transformers in artificial intelligence has come at the cost of increased resource consumption and greenhouse gas emissions due to growing model sizes. Prior work suggests using pretrained small models to improve…

Transformer models, notably large language models (LLMs), have the remarkable ability to perform in-context learning (ICL) -- to perform new tasks when prompted with unseen input-output examples without any explicit model training. In this…

Large, pre-trained representation models trained using self-supervised learning have gained popularity in various fields of machine learning because they are able to extract high-quality salient features from input data. As such, they have…

In this paper, we propose a novel transfer learning approach called multi-modal cascade model with feature transfer for polymer property prediction.Polymers are characterized by a composite of data in several different formats, including…

Despite their growing popularity, data-driven models of real-world dynamical systems require lots of data. However, due to sensing limitations as well as privacy concerns, this data is not always available, especially in domains such as…

In recent years, researchers tend to pre-train ever-larger language models to explore the upper limit of deep models. However, large language model pre-training costs intensive computational resources and most of the models are trained from…

Transfer of pre-trained representations can improve sample efficiency and reduce computational requirements for new tasks. However, representations used for transfer are usually generic, and are not tailored to a particular distribution of…

With the great success of pre-trained models, the pretrain-then-finetune paradigm has been widely adopted on downstream tasks for source code understanding. However, compared to costly training a large-scale model from scratch, how to…

Molecular property prediction is an increasingly critical task within drug discovery and development. Typically, neural networks can learn molecular properties using graph-based, language-based or feature-based methods. Recent advances in…

The growing use of Machine Learning has produced significant advances in many fields. For image-based tasks, however, the use of deep learning remains challenging in small datasets. In this article, we review, evaluate and compare the…

Fine-tuning pre-trained transformers is a powerful technique for enhancing the performance of base models on specific tasks. From early applications in models like BERT to fine-tuning Large Language Models (LLMs), this approach has been…

Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to chemical language representation learning,…

Modern large-scale neural networks are often trained and released in multiple sizes to accommodate diverse inference budgets. To improve efficiency, recent work has explored model upscaling: initializing larger models from trained smaller…

Modern Foundation Models (FMs) are typically trained on corpora spanning a wide range of different data modalities, topics and downstream tasks. Utilizing these models can be very computationally expensive and is out of reach for most…

Transfer learning is a widely used method to build high performing computer vision models. In this paper, we study the efficacy of transfer learning by examining how the choice of data impacts performance. We find that more pre-training…

To address the challenge of limited experimental materials data, extensive physical property databases are being developed based on high-throughput computational experiments, such as molecular dynamics simulations. Previous studies have…

Mixture models arise in many regression problems, but most methods have seen limited adoption partly due to these algorithms' highly-tailored and model-specific nature. On the other hand, transformers are flexible, neural sequence models…