Related papers: An Iterative Framework for Generative Backmapping …

Coarse-grained models can be of great help to address the problem of structure prediction in nucleic acids. On one hand they can make the prediction more efficient, while on the other hand, they can also help to identify the essential…

Given (small amounts of) time-series' data from a high-dimensional, fine-grained, multiscale dynamical system, we propose a generative framework for learning an effective, lower-dimensional, coarse-grained dynamical model that is predictive…

Learning to generate neural network parameters conditioned on task descriptions and architecture specifications is pivotal for advancing model adaptability and transfer learning. Existing methods especially those based on diffusion models…

Generative models in molecular design tend to be richly parameterized, data-hungry neural models, as they must create complex structured objects as outputs. Estimating such models from data may be challenging due to the lack of sufficient…

Coarse-grained simulations of conjugated polymers have become a popular way of investigating the device physics of organic photovoltaics. While UV-Vis spectroscopy remains one of key experimental methods for the interrogation of these…

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Generative methods for graphs need to be sufficiently flexible to model complex dependencies between sets of nodes. At the same time, the generated graphs need to satisfy domain-dependent feasibility conditions, that is, they should not…

Distinguishing between computer-generated (CG) and natural photographic (PG) images is of great importance to verify the authenticity and originality of digital images. However, the recent cutting-edge generation methods enable high…

We present a theoretically grounded Gaussian process framework that leverages neural feature maps to construct expressive kernels. We show that the learned feature map can be interpreted as an optimal low-rank approximation to a Gram matrix…

Deep neural network-based semantic segmentation generally requires large-scale cost extensive annotations for training to obtain better performance. To avoid pixel-wise segmentation annotations which are needed for most methods, recently…

In the recent years, there has been a significant improvement in the quality of samples produced by (deep) generative models such as variational auto-encoders and generative adversarial networks. However, the representation capabilities of…

With the growing size of pre-trained models, full fine-tuning and storing all the parameters for various downstream tasks is costly and infeasible. In this paper, we propose a new parameter-efficient fine-tuning method, Gradient-based…

Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…

We propose a general and versatile framework that significantly speeds-up graphical model optimization while maintaining an excellent solution accuracy. The proposed approach relies on a multi-scale pruning scheme that is able to…

The state-of-the-art recommendation systems have shifted the attention to efficient recommendation, e.g., on-device recommendation, under memory constraints. To this end, the existing methods either focused on the lightweight embeddings for…

Ptychography is a well-studied phase imaging method that makes non-invasive imaging possible at a nanometer scale. It has developed into a mainstream technique with various applications across a range of areas such as material science or…

Graph Neural Networks (GNNs) have achieved remarkable performance in a wide range of graph-related learning tasks. However, explaining their predictions remains a challenging problem, especially due to the mismatch between the graphs used…

The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless developments of computer architectures and algorithms. This explosion in the number and extent (in size and time) of MD…

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Recent works leveraging Graph Neural Networks to approach graph matching tasks have shown promising results. Recent progress in learning discrete distributions poses new opportunities for learning graph matching models. In this work, we…