相关论文: FlexMol: A Flexible Toolkit for Benchmarking Molec…

Combining different data modalities enables deep neural networks to tackle complex tasks more effectively, making multimodal learning increasingly popular. To harness multimodal data closer to end users, it is essential to integrate…

Despite recent advancements in federated learning (FL) for medical image diagnosis, addressing data heterogeneity among clients remains a significant challenge for practical implementation. A primary hurdle in FL arises from the non-IID…

Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, directly applying LLMs to these tasks faces two major challenges:…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Training modern LLMs is extremely resource intensive, and customizing them for various deployment scenarios characterized by limited compute and memory resources through repeated training is impractical. In this paper, we introduce…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

Most existing metric learning methods focus on learning a similarity or distance measure relying on similar and dissimilar relations between sample pairs. However, pairs of samples cannot be simply identified as similar or dissimilar in…

Creative workflows for generating graphical documents involve complex inter-related tasks, such as aligning elements, choosing appropriate fonts, or employing aesthetically harmonious colors. In this work, we attempt at building a holistic…

Large language models (LLMs) provide excellent text-generation capabilities, but standard prompting and generation methods generally do not lead to intentional or goal-directed agents and might necessitate considerable prompt tuning. This…

Large Language Models (LLMs), with their remarkable task-handling capabilities and innovative outputs, have catalyzed significant advancements across a spectrum of fields. However, their proficiency within specialized domains such as…

Large Language Models (LLMs) have achieved state-of-the-art results across diverse domains, yet their development remains reliant on vast amounts of publicly available data, raising concerns about data scarcity and the lack of access to…

Summary: Linear mixed models are a commonly used statistical approach in genome-wide association studies when population structure is present. However, naive permutations to empirically estimate the null distribution of a statistic of…

A major challenge of reinforcement learning (RL) in real-world applications is the variation between environments, tasks or clients. Meta-RL (MRL) addresses this issue by learning a meta-policy that adapts to new tasks. Standard MRL methods…

Molecular Relational Learning (MRL) is widely applied in natural sciences to predict relationships between molecular pairs by extracting structural features. The representational similarity between substructure pairs determines the…

Large-scale pre-trained Vision-Language Models (VLMs) have become essential for transfer learning across diverse tasks. However, adapting these models with limited few-shot data often leads to overfitting, diminishing their performance on…

Structure-based drug design (SBDD), which aims to generate 3D ligand molecules binding to target proteins, is a fundamental task in drug discovery. Existing SBDD methods typically treat protein as rigid and neglect protein structural change…

In the Bayesian Reinforcement Learning (BRL) setting, agents try to maximise the collected rewards while interacting with their environment while using some prior knowledge that is accessed beforehand. Many BRL algorithms have already been…

The rapid evolution of Multimodal Large Language Models (MLLMs) has brought substantial advancements in artificial intelligence, significantly enhancing the capability to understand and generate multimodal content. While prior studies have…

Learning holistic computational representations in physical, chemical or biological systems requires the ability to process information from different distributions and modalities within the same model. Thus, the demand for multimodal…

In recent years, self-supervised learning has emerged as a powerful tool to harness abundant unlabelled data for representation learning and has been broadly adopted in diverse areas. However, when applied to molecular representation…