相关论文: Implicitly Guided Design with PropEn: Match your D…

We introduce a new convolutional AutoEncoder architecture for user modelling and recommendation tasks with several improvements over the state of the art. Firstly, our model has the flexibility to learn a set of associations and…

Large Language Models have demonstrated remarkable progress in general-purpose capabilities and can achieve strong performance in specific domains through fine-tuning on domain-specific data. However, acquiring high-quality data for target…

Recent advancements in diffusion models have revolutionized generative modeling. However, the impressive and vivid outputs they produce often come at the cost of significant model scaling and increased computational demands. Consequently,…

Deep energy-based models are powerful, but pose challenges for learning and inference (Belanger and McCallum, 2016). Tu and Gimpel (2018) developed an efficient framework for energy-based models by training "inference networks" to…

The design of protein sequences with desired functionalities is a fundamental task in protein engineering. Deep generative methods, such as autoregressive models and diffusion models, have greatly accelerated the discovery of novel protein…

Unsupervised discovery of latent representations, in addition to being useful for density modeling, visualisation and exploratory data analysis, is also increasingly important for learning features relevant to discriminative tasks.…

A popular approach to protein design is to combine a generative model with a discriminative model for conditional sampling. The generative model samples plausible sequences while the discriminative model guides a search for sequences with…

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and,…

Continual learning requires a model to adapt to ongoing changes in the data distribution, and often to the set of tasks to be performed. It is rare, however, that the data and task changes are completely unpredictable. Given a description…

Machine learning models, such as neural networks, decision trees, random forests, and gradient boosting machines, accept a feature vector, and provide a prediction. These models learn in a supervised fashion where we provide feature vectors…

Many learning-based approaches have difficulty scaling to unseen data, as the generality of its learned prior is limited to the scale and variations of the training samples. This holds particularly true with 3D learning tasks, given the…

Training-free guided generation is a widely used and powerful technique that allows the end user to exert further control over the generative process of flow/diffusion models. Generally speaking, two families of techniques have emerged for…

Many applications in machine learning require optimizing a function whose true gradient is unknown, but where surrogate gradient information (directions that may be correlated with, but not necessarily identical to, the true gradient) is…

Recent improvements in Generative Adversarial Neural Networks (GANs) have shown their ability to generate higher quality samples as well as to learn good representations for transfer learning. Most of the representation learning methods…

Offline optimization is an emerging problem in many experimental engineering domains including protein, drug or aircraft design, where online experimentation to collect evaluation data is too expensive or dangerous. To avoid that, one has…

Modeling real-world phenomena is a focus of many science and engineering efforts, such as ecological modeling and financial forecasting, to name a few. Building an accurate model for complex and dynamic systems improves understanding of…

The diagnostic performance of most of the deep learning models is greatly affected by the selection of model architecture and hyperparameters. Manual selection of model architecture is not feasible as training and evaluating the different…

Optimal designs are usually model-dependent and likely to be sub-optimal if the postulated model is not correctly specified. In practice, it is common that a researcher has a list of candidate models at hand and a design has to be found…

Mechanical metamaterials represent an innovative class of artificial structures, distinguished by their extraordinary mechanical characteristics, which are beyond the scope of traditional natural materials. The use of deep generative models…

Proteins exist as a dynamic ensemble of multiple conformations, and these motions are often crucial for their functions. However, current structure prediction methods predominantly yield a single conformation, overlooking the conformational…