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

MOTIVATION: Proteins fold into complex structures that are crucial for their biological functions. Experimental determination of protein structures is costly and therefore limited to a small fraction of all known proteins. Hence, different…

Domain adaptation is a widely used method in natural language processing (NLP) to improve the performance of a language model within a specific domain. This method is particularly common in the biomedical domain, which sees regular…

The advancement of Large Language Models (LLMs) for domain applications in fields such as materials science and engineering depends on the development of fine-tuning strategies that adapt models for specialized, technical capabilities. In…

Protein mutations can significantly influence protein solubility, which results in altered protein functions and leads to various diseases. Despite of tremendous effort, machine learning prediction of protein solubility changes upon…

We propose Adjustable Molecular Representation (AdaMR), a new large-scale uniform pre-training strategy for small-molecule drugs, as a novel unified pre-training strategy. AdaMR utilizes a granularity-adjustable molecular encoding strategy,…

Automatic modulation classification (AMC) in real-world deployments demands robustness to distribution shifts arising from hardware impairments, unseen propagation environments, and recording conditions never encountered during training.…

This paper investigates the critical problem of representation similarity evolution during cross-domain transfer learning, with particular focus on understanding why pre-trained models maintain effectiveness when adapted to medical imaging…

Self-supervised learning has emerged as a powerful approach for leveraging large-scale unlabeled data to improve model performance in various domains. In this paper, we explore masked self-supervised pre-training for text recognition…

Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recently, machine learning techniques have emerged as a powerful…

We perform a comparative analysis of transformer-based models designed for modeling tabular data, specifically on an industry-scale dataset. While earlier studies demonstrated promising outcomes on smaller public or synthetic datasets, the…

Foundation models for tabular data, like TabPFN, achieve strong performance on small datasets when pre-trained solely on synthetic data. We show that this performance can be significantly boosted by a targeted continued pre-training phase.…

Pre-trained language models (LMs) are shown to easily generate toxic language. In this work, we systematically explore domain-adaptive training to reduce the toxicity of language models. We conduct this study on three dimensions: training…

Many important problems involving molecular property prediction from 3D structures have limited data, posing a generalization challenge for neural networks. In this paper, we describe a pre-training technique based on denoising that…

Many prior language modeling efforts have shown that pre-training on an in-domain corpus can significantly improve performance on downstream domain-specific NLP tasks. However, the difficulties associated with collecting enough in-domain…

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…

Selecting or designing an appropriate domain adaptation algorithm for a given problem remains challenging. This paper presents a Transformer model that can provably approximate and opt for domain adaptation methods for a given dataset 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…

Symbolic regression algorithms search a space of mathematical expressions for formulas that explain given data. Transformer-based models have emerged as a promising, scalable approach shifting the expensive combinatorial search to a…

Transfer learning is widely used to adapt large pretrained models to new tasks with only a small amount of new data. However, a challenge persists -- the features from the original task often do not fully cover what is needed for unseen…

Background: Pharmacokinetic evaluation is one of the key processes in drug discovery and development. However, current absorption, distribution, metabolism, excretion prediction models still have limited accuracy. Aim: This study aims to…