相关论文: Multilingual Molecular Representation Learning via…

Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Molecular generative models often assume meaningful latent geometry, but apparent property predictability can reflect sequence-level shortcuts rather than chemical organization. We study this issue in an unsupervised autoregressive…

To extract robust deep representations from long sequential modeling of speech data, we propose a self-supervised learning approach, namely Contrastive Separative Coding (CSC). Our key finding is to learn such representations by separating…

Large Language Models (LLMs) are increasingly being used to support scientific discovery. In chemistry, tasks such as reaction prediction and structure elucidation require reasoning about the structures of molecules. As such, LLM-based…

Recent research demonstrates the effectiveness of using pretrained language models (PLM) to improve dense retrieval and multilingual dense retrieval. In this work, we present a simple but effective monolingual pretraining task called…

Pre-trained multilingual language models such as mBERT have shown immense gains for several natural language processing (NLP) tasks, especially in the zero-shot cross-lingual setting. Most, if not all, of these pre-trained models rely on…

Deep learning is changing many areas in molecular physics, and it has shown great potential to deliver new solutions to challenging molecular modeling problems. Along with this trend arises the increasing demand of expressive and versatile…

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

The pretraining-finetuning paradigm has powered major advances in domains such as natural language processing and computer vision, with representative examples including masked language modeling and next-token prediction. In molecular…

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes…

We propose to pre-train a unified language model for both autoencoding and partially autoregressive language modeling tasks using a novel training procedure, referred to as a pseudo-masked language model (PMLM). Given an input text with…

Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate…

Large Language Models (LLMs) have demonstrated great performance in few-shot In-Context Learning (ICL) for a variety of generative and discriminative chemical design tasks. The newly expanded context windows of LLMs can further improve ICL…

Explainable ML for molecular toxicity prediction is a promising approach for efficient drug development and chemical safety. A predictive ML model of toxicity can reduce experimental cost and time while mitigating ethical concerns by…

We propose Context-Adaptive Multi-Prompt Embedding, a novel approach to enrich semantic representations in vision-language contrastive learning. Unlike standard CLIP-style models that rely on a single text embedding, our method introduces…

Decoding neural visual representations from electroencephalogram (EEG)-based brain activity is crucial for advancing brain-machine interfaces (BMI) and has transformative potential for neural sensory rehabilitation. While multimodal…

The versatility of multimodal deep learning holds tremendous promise for advancing scientific research and practical applications. As this field continues to evolve, the collective power of cross-modal analysis promises to drive…

While deep generative models show promise for learning inverse protein folding directly from data, the lack of publicly available structure-sequence pairings limits their generalization. Previous improvements and data augmentation efforts…

Learning representations of multimodal data that are both informative and robust to missing modalities at test time remains a challenging problem due to the inherent heterogeneity of data obtained from different channels. To address it, we…