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

We investigate the parameter space of transformer models trained on protein sequence data using a statistical mechanics framework, sampling the loss landscape at varying temperatures by Langevin dynamics to characterize the low-loss…

The growing demand for accurate and equitable AI models in digital dermatology faces a significant challenge: the lack of diverse, high-quality labeled data. In this work, we investigate the potential of domain-specific foundation models…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…

A number of studies have proposed to use domain adaptation to reduce the training efforts needed to control an upper-limb prosthesis exploiting pre-trained models from prior subjects. These studies generally reported impressive reductions…

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional…

Detailed mobile sensing data from phones, watches, and fitness trackers offer an unparalleled opportunity to quantify and act upon previously unmeasurable behavioral changes in order to improve individual health and accelerate responses to…

Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer…

Traditional AI methods often rely on task-specific model designs and training, which constrain both the scalability of model size and generalization across different tasks. Here, we introduce ChemFM, a large foundation model specifically…

In the computational prediction of chemical compound properties, molecular descriptors and fingerprints encoded to low dimensional vectors are used. The selection of proper molecular descriptors and fingerprints is both important and…

Pathology foundation models (PFMs) have rapidly advanced and are becoming a common backbone for downstream clinical tasks, offering strong transferability across tissues and institutions. However, for dense prediction (e.g., segmentation),…

Pretraining is the preliminary and fundamental step in developing capable language models (LM). Despite this, pretraining data design is critically under-documented and often guided by empirically unsupported intuitions. To address this, we…

Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios…

Large-scale pretraining of visual representations has led to state-of-the-art performance on a range of benchmark computer vision tasks, yet the benefits of these techniques at extreme scale in complex production systems has been relatively…

Neural methods of molecule property prediction require efficient encoding of structure and property relationship to be accurate. Recent work using graph algorithms shows limited generalization in the latent molecule encoding space. We build…

In-context learning allows large models to adapt to new tasks from a few demonstrations, but it has shown limited success in molecular design. Existing databases such as ChEMBL contain molecular properties spanning millions of biological…

Protein-ligand structure prediction is an essential task in drug discovery, predicting the binding interactions between small molecules (ligands) and target proteins (receptors). Recent advances have incorporated deep learning techniques to…

We consider small-data, large-scale decision problems in which a firm must make many operational decisions simultaneously (e.g., across a large product portfolio) while observing only a few, potentially noisy, data points per instance.…

Large pre-trained models have achieved great success in many natural language processing tasks. However, when they are applied in specific domains, these models suffer from domain shift and bring challenges in fine-tuning and online serving…

Molecular property prediction with deep learning has gained much attention over the past years. Owing to the scarcity of labeled molecules, there has been growing interest in self-supervised learning methods that learn generalizable…

An essential aspect for adequate predictions of chemical properties by machine learning models is the database used for training them. However, studies that analyze how the content and structure of the databases used for training impact the…