相关论文: Transformers for molecular property prediction: Do…

Collecting labeled data for many important tasks in chemoinformatics is time consuming and requires expensive experiments. In recent years, machine learning has been used to learn rich representations of molecules using large scale…

Deep models must learn robust and transferable representations in order to perform well on new domains. While domain transfer methods (e.g., domain adaptation, domain generalization) have been proposed to learn transferable representations…

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…

Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical importance. A common solution to such data scarcity is to use…

Catching and attributing code change-induced performance regressions in production is hard; predicting them beforehand, even harder. A primer on automatically learning to predict performance regressions in software, this article gives an…

Graph neural networks trained on large crystal structure databases are extremely effective in replacing ab initio calculations in the discovery and characterization of materials. However, crystal structure datasets comprising millions of…

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…

Pre-trained transformers are often fine-tuned to aid clinical decision-making using limited clinical notes. Model interpretability is crucial, especially in high-stakes domains like medicine, to establish trust and ensure safety, which…

Pre-trained language models have recently emerged as a powerful tool for fine-tuning a variety of language tasks. Ideally, when models are pre-trained on large amount of data, they are expected to gain implicit knowledge. In this paper, we…

Less than 1% of protein sequences are structurally and functionally annotated. Natural Language Processing (NLP) community has recently embraced self-supervised learning as a powerful approach to learn representations from unlabeled text,…

The rapid growth of molecular foundation models and large language models has encouraged a scale centred view of AI in drug discovery, in which larger pretrained models are expected to supersede compact cheminformatics models and graph…

Large pretrained language models (PLMs) are often domain- or task-adapted via fine-tuning or prompting. Finetuning requires modifying all of the parameters and having enough data to avoid overfitting while prompting requires no training and…

Designing accurate deep learning models for molecular property prediction plays an increasingly essential role in drug and material discovery. Recently, due to the scarcity of labeled molecules, self-supervised learning methods for learning…

In drug discovery, predicting the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of small-molecule drugs is critical for ensuring safety and efficacy. However, the process of accurately predicting these…

Traditional drug design faces significant challenges due to inherent chemical and biological complexities, often resulting in high failure rates in clinical trials. Deep learning advancements, particularly generative models, offer potential…

Transformers have become methods of choice in many applications thanks to their ability to represent complex interactions between elements. However, extending the Transformer architecture to non-sequential data such as molecules and…

In-context learning enables transformer models to generalize to new tasks based solely on input prompts, without any need for weight updates. However, existing training paradigms typically rely on large, unstructured datasets that are…

This paper challenges the recent paradigm in atomic property prediction that links progress to growing dataset sizes and computational resources. We show that pretraining on a carefully selected task-aligned dataset can match or even…

Scaling laws for language models have often focused on finding the optimal model size and token count for training from scratch. However, achieving this optimal balance requires significant compute resources due to the extensive data…