Related papers: Learning Gradient Fields for Molecular Conformatio…

We develop a combined machine learning (ML) and quantum mechanics approach that enables data-efficient reconstruction of flexible molecular force fields from high-level ab initio calculations, through the consideration of fundamental…

Synthetic images rendered by graphics engines are a promising source for training deep networks. However, it is challenging to ensure that they can help train a network to perform well on real images, because a graphics-based generation…

Many applications of deep learning for image generation use perceptual losses for either training or fine-tuning of the generator networks. The use of perceptual loss however incurs repeated forward-backward passes in a large image…

We propose a new representation for encoding 3D shapes as neural fields. The representation is designed to be compatible with the transformer architecture and to benefit both shape reconstruction and shape generation. Existing works on…

Column generation (CG) is a well-established method for solving large-scale linear programs. It involves iteratively optimizing a subproblem containing a subset of columns and using its dual solution to generate new columns with negative…

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…

Dense point cloud generation from a sparse or incomplete point cloud is a crucial and challenging problem in 3D computer vision and computer graphics. So far, the existing methods are either computationally too expensive, suffer from…

Recently, discriminatively learned correlation filters (DCF) has drawn much attention in visual object tracking community. The success of DCF is potentially attributed to the fact that a large amount of samples are utilized to train the…

Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges…

Generative models have achieved impressive results in many domains including image and text generation. In the natural sciences, generative models have led to rapid progress in automated drug discovery. Many of the current methods focus on…

Improving the resistance of deep neural networks against adversarial attacks is important for deploying models to realistic applications. However, most defense methods are designed to defend against intensity perturbations and ignore…

We introduce Gradient Agreement Filtering (GAF) to improve on gradient averaging in distributed deep learning optimization. Traditional distributed data-parallel stochastic gradient descent involves averaging gradients of microbatches to…

Recent advances in Structure-based Drug Design (SBDD) have leveraged generative models for 3D molecular generation, predominantly evaluating model performance by binding affinity to target proteins. However, practical drug discovery…

Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow…

In distributed optimization problems, a technique called gradient coding, which involves replicating data points, has been used to mitigate the effect of straggling machines. Recent work has studied approximate gradient coding, which…

Chemical space is routinely explored by machine learning methods to discover interesting molecules, before time-consuming experimental synthesizing is attempted. However, these methods often rely on a graph representation, ignoring 3D…

Deep neural networks (DNN) are typically optimized using stochastic gradient descent (SGD). However, the estimation of the gradient using stochastic samples tends to be noisy and unreliable, resulting in large gradient variance and bad…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…

The recent advance of neural fields, such as neural radiance fields, has significantly pushed the boundary of scene representation learning. Aiming to boost the computation efficiency and rendering quality of 3D scenes, a popular line of…