相关论文: From In Silico to In Vitro: Evaluating Molecule Ge…

Molecular conformation generation (MCG) is a fundamental and important problem in drug discovery. Many traditional methods have been developed to solve the MCG problem, such as systematic searching, model-building, random searching,…

Generative AI presents chemists with novel ideas for drug design and facilitates the exploration of vast chemical spaces. Diffusion models (DMs), an emerging tool, have recently attracted great attention in drug R\&D. This paper…

We present a meta-learning based generative model for zero-shot learning (ZSL) towards a challenging setting when the number of training examples from each \emph{seen} class is very few. This setup contrasts with the conventional ZSL…

Simulating physics processes and detector responses is essential in high energy physics and represents significant computing costs. Generative machine learning has been demonstrated to be potentially powerful in accelerating simulations,…

A clinical trial is an essential step in drug development, which is often costly and time-consuming. In silico trials are clinical trials conducted digitally through simulation and modeling as an alternative to traditional clinical trials.…

Multiple Instance Learning (MIL) is the leading approach for whole slide image (WSI) classification, enabling efficient analysis of gigapixel pathology slides. Recent work has introduced vision-language models (VLMs) into MIL pipelines to…

Statistical evaluation aims to estimate the generalization performance of a model using held-out i.i.d.\ test data sampled from the ground-truth distribution. In supervised learning settings such as classification, performance metrics such…

The availability of large image data sets has been a crucial factor in the success of deep learning-based classification and detection methods. While data sets for everyday objects are widely available, data for specific industrial…

Generative models hold great promise for accelerating materials discovery, but their evaluation often overlooks the chemical validity and stability requirements crucial to real-world applications. Density Functional Theory (DFT) simulations…

Deep Learning (DL) models have been successfully applied to many applications including biomedical cell segmentation and classification in histological images. These models require large amounts of annotated data which might not always be…

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

In many domains generating variable length sequences through insertions provides greater flexibility over autoregressive models. However, the action space of insertion models is much larger than that of autoregressive models (ARMs) making…

Data scarcity and weak supervision continue to limit the performance of machine learning models in many real-world applications, such as mammography, where Multiple Instance Learning (MIL) often offers the best formulation. While recent…

The incredible capabilities of generative artificial intelligence models have inevitably led to their application in the domain of drug discovery. Within this domain, the vastness of chemical space motivates the development of more…

Consider learning a generative model for time-series data. The sequential setting poses a unique challenge: Not only should the generator capture the conditional dynamics of (stepwise) transitions, but its open-loop rollouts should also…

De novo design of molecules has recently enjoyed the power of generative deep neural networks. Current approaches aim to generate molecules either resembling the properties of the molecules of the training set or molecules that are…

Computer-aided drug discovery is an essential component of modern drug development. Therein, deep learning has become an important tool for rapid screening of billions of molecules in silico for potential hits containing desired chemical…

Finding new drugs is getting harder and harder. One of the hopes of drug discovery is to use machine learning models to predict molecular properties. That is why models for molecular property prediction are being developed and tested on…

Class-conditional generative models hold promise to overcome the shortcomings of their discriminative counterparts. They are a natural choice to solve discriminative tasks in a robust manner as they jointly optimize for predictive…

Modern drug discovery is often time-consuming, complex and cost-ineffective due to the large volume of molecular data and complicated molecular properties. Recently, machine learning algorithms have shown promising results in virtual…