相关论文: Repurformer: Transformers for Repurposing-Aware Mo…

Modeling the joint distribution of data samples and their properties allows to construct a single model for both data generation and property prediction, with synergistic benefits reaching beyond purely generative or predictive models.…

Cancer and its subtypes constitute approximately 30% of all causes of death globally and display a wide range of heterogeneity in terms of clinical and molecular responses to therapy. Molecular subtyping has enabled the use of precision…

Deep generative models seek to recover the process with which the observed data was generated. They may be used to synthesize new samples or to subsequently extract representations. Successful approaches in the domain of images are driven…

Drug discovery aims to find novel compounds with specified chemical property profiles. In terms of generative modeling, the goal is to learn to sample molecules in the intersection of multiple property constraints. This task becomes…

Deep generative models such as diffusion and flow matching are powerful machine learning tools capable of learning and sampling from high-dimensional distributions. They are particularly useful when the training data appears to be…

Transformers have shown improved performance when compared to previous architectures for sequence processing such as RNNs. Despite their sizeable performance gains, as recently suggested, the model is computationally expensive to train and…

Breakthroughs in high-accuracy protein structure prediction, such as AlphaFold, have established receptor-based molecule design as a critical driver for rapid early-phase drug discovery. However, most approaches still struggle to balance…

We introduce generative adversarial models in which the discriminator is replaced by a calibrated (non-differentiable) classifier repeatedly enhanced by domain relevant features. The role of the classifier is to prove that the actual and…

Generative Adversarial Networks (GAN) (Goodfellow et al., 2014) are an effective method for training generative models of complex data such as natural images. However, they are notoriously hard to train and can suffer from the problem of…

Life and physical sciences have always been quick to adopt the latest advances in machine learning to accelerate scientific discovery. Examples of this are cell segmentation or cancer detection. Nevertheless, these exceptional results are…

Matching animal-like flexibility in recognition and the ability to quickly incorporate new information remains difficult. Limits are yet to be adequately addressed in neural models and recognition algorithms. This work proposes a…

Despite the great promise of Transformers in many sequence modeling tasks (e.g., machine translation), their deterministic nature hinders them from generalizing to high entropy tasks such as dialogue response generation. Previous work…

The discovery of new crystalline materials calls for generative models that handle periodic boundary conditions, crystallographic symmetries, and physical constraints, while scaling to large and structurally diverse unit cells. We propose a…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

The biological functions of proteins often depend on dynamic structural ensembles. In this work, we develop a flow-based generative modeling approach for learning and sampling the conformational landscapes of proteins. We repurpose highly…

Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to…

The Bayesian approach to solving inverse problems relies on the choice of a prior. This critical ingredient allows the formulation of expert knowledge or physical constraints in a probabilistic fashion and plays an important role for the…

In recent years, deep learning based generative models, particularly Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Diffusion Models (DMs), have been instrumental in in generating diverse, high-quality content…

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional…

Transformers have reached remarkable success in sequence modeling. However, these models have efficiency issues as they need to store all the history token-level representations as memory. We present Memformer, an efficient neural network…