相关论文: Improving Small Molecule Generation using Mutual I…

Molecule pretraining has quickly become the go-to schema to boost the performance of AI-based drug discovery. Naturally, molecules can be represented as 2D topological graphs or 3D geometric point clouds. Although most existing pertaining…

The limited availability of annotations in small molecule datasets presents a challenge to machine learning models. To address this, one common strategy is to collaborate with additional auxiliary datasets. However, having more data does…

Large Language Models (LLMs) possess strong representation and reasoning capabilities, but their application to structure-based drug design (SBDD) is limited by insufficient understanding of protein structures and unpredictable molecular…

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective…

In the realm of self-supervised learning (SSL), masked image modeling (MIM) has gained popularity alongside contrastive learning methods. MIM involves reconstructing masked regions of input images using their unmasked portions. A notable…

With the surge in available data from various modalities, there is a growing need to bridge the gap between different data types. In this work, we introduce a novel approach to learn cross-modal representations between image data and…

Deep generative models are increasingly becoming integral parts of the in silico molecule design pipeline and have dual goals of learning the chemical and structural features that render candidate molecules viable while also being flexible…

Molecular optimization is a central task in drug discovery that requires precise structural reasoning and domain knowledge. While large language models (LLMs) have shown promise in generating high-level editing intentions in natural…

Masked image modeling (MIM) performs strongly in pre-training large vision Transformers (ViTs). However, small models that are critical for real-world applications cannot or only marginally benefit from this pre-training approach. In this…

Deep generative models have emerged as a transformative tool in medical imaging, offering substantial potential for synthetic data generation. However, recent empirical studies highlight a critical vulnerability: these models can memorize…

Masked image modeling (MIM) learns representations with remarkably good fine-tuning performances, overshadowing previous prevalent pre-training approaches such as image classification, instance contrastive learning, and image-text…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…

The performance of existing supervised neuron segmentation methods is highly dependent on the number of accurate annotations, especially when applied to large scale electron microscopy (EM) data. By extracting semantic information from…

Generating a novel and optimized molecule with desired chemical properties is an essential part of the drug discovery process. Failure to meet one of the required properties can frequently lead to failure in a clinical test which is costly.…

Lead optimization is a pivotal task in the drug design phase within the drug discovery lifecycle. The primary objective is to refine the lead compound to meet specific molecular properties for progression to the subsequent phase of…

Representation Learning is a significant and challenging task in multimodal learning. Effective modality representations should contain two parts of characteristics: the consistency and the difference. Due to the unified multimodal…

Large Multimodal Models (LMMs) exhibit remarkable multi-tasking ability by learning mixed instruction datasets. However, novel tasks would be encountered sequentially in dynamic world, which urges for equipping LMMs with multimodal…

Commit Message Generation (CMG) approaches aim to automatically generate commit messages based on given code diffs, which facilitate collaboration among developers and play a critical role in Open-Source Software (OSS). Very recently, Large…

Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming…