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

Predicting drug properties is key in drug discovery to enable de-risking of assets before expensive clinical trials, and to find highly active compounds faster. Interest from the Machine Learning community has led to the release of a…

Deep learning (DL) models have been widely used in materials property prediction with great success, especially for properties with large datasets. However, the out-of-distribution (OOD) performances of such models are questionable,…

The quality and consistency of training data remain critical bottlenecks for protein-ligand binding prediction. Public affinity datasets, aggregated from thousands of labs and assay formats, introduce biases that limit model generalization…

Parameter sharing has proven to be a parameter-efficient approach. Previous work on Transformers has focused on sharing parameters in different layers, which can improve the performance of models with limited parameters by increasing model…

Pre-training language models (LMs) on large-scale unlabeled text data makes the model much easier to achieve exceptional downstream performance than their counterparts directly trained on the downstream tasks. In this work, we study what…

Continual learning (CL) in large language models (LLMs) is an evolving domain that focuses on developing efficient and sustainable training strategies to adapt models to emerging knowledge and achieve robustness in dynamic environments. Our…

MultiPUFFIN is a domain-informed multimodal foundation model for predicting thermophysical properties of small molecules, addressing a critical gap in chemical engineering, drug discovery, and materials science. Existing molecular…

Predicting student performance under varying data distributions is a challenging task. This study proposes a method to improve prediction accuracy by employing transfer learning techniques on the dataset with varying distributions. Using…

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 accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity…

With the widespread deployment of deep learning models, they influence their environment in various ways. The induced distribution shifts can lead to unexpected performance degradation in deployed models. Existing methods to anticipate…

For years the model performance in machine learning obeyed a power-law relationship with the model size. For the consideration of parameter efficiency, recent studies focus on increasing model depth rather than width to achieve better…

Transfer learning allows practitioners to recognize and apply knowledge learned in previous tasks (source task) to new tasks or new domains (target task), which share some commonality. The two important factors impacting the performance of…

The Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADMET) properties of drug candidates are estimated to account for up to 50% of all clinical trial failures. Predicting ADMET properties has therefore been of great…

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,…

The Visual Domain Adaptation Challenge 2021 called for unsupervised domain adaptation methods that could improve the performance of models by transferring the knowledge obtained from source datasets to out-of-distribution target datasets.…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Many applications of machine learning methods involve an iterative protocol in which data are collected, a model is trained, and then outputs of that model are used to choose what data to consider next. For example, one data-driven approach…

Predicting transcriptional responses to novel drugs provides a unique opportunity to accelerate biomedical research and advance drug discovery efforts. However, the inherent complexity and high dimensionality of cellular responses, combined…

This study assesses the efficiency of several popular machine learning approaches in the prediction of molecular binding affinity: CatBoost, Graph Attention Neural Network, and Bidirectional Encoder Representations from Transformers. The…