Related papers: Differentiable Computational Geometry for 2D and 3…
Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…
Derivative computation is a key component of optimization, sensitivity analysis, uncertainty quantification, and nonlinear solvers. Automatic differentiation (AD) is a powerful technique for evaluating such derivatives, and in recent years,…
Robotic Template Library (RTL) is a set of tools for dealing with geometry and point cloud processing, especially in robotic applications. The software package covers basic objects such as vectors, line segments, quaternions, rigid…
The selection of coarse-grained (CG) mapping operators is a critical step for CG molecular dynamics (MD) simulation. It is still an open question about what is optimal for this choice and there is a need for theory. The current state-of-the…
While a multitude of studies have been conducted on graph drawing, many existing methods only focus on optimizing a single aesthetic aspect of graph layouts, which can lead to sub-optimal results. There are a few existing methods that have…
Recent research highlights that the Directed Accumulator (DA), through its parametrization of geometric priors into neural networks, has notably improved the performance of medical image recognition, particularly with small and imbalanced…
This paper provides the description of a novel, multi-purpose spline library. In accordance with the increasingly diverse modes of usage of splines, it is multi-purpose in the sense that it supports geometry representation, finite element…
We present a distributed framework of the Primal-Dual Hybrid Gradient (PDHG) algorithm for solving massive-scale linear programming (LP) problems. Although PDHG-based solvers demonstrate strong performance on single-node GPU architectures,…
Utilizing 3D point cloud data has become an urgent need for the deployment of artificial intelligence in many areas like facial recognition and self-driving. However, deep learning for 3D point clouds is still vulnerable to adversarial…
We introduce efficient differentially private (DP) algorithms for several linear algebraic tasks, including solving linear equalities over arbitrary fields, linear inequalities over the reals, and computing affine spans and convex hulls. As…
Development systems for deep learning (DL), such as Theano, Torch, TensorFlow, or MXNet, are easy-to-use tools for creating complex neural network models. Since gradient computations are automatically baked in, and execution is mapped to…
A Dirac choice for the averaging kernel $C$ is implemented numerically. This improved kernel will be needed in gauge covariant multigrid computations for propagators of staggered fermions. Results for $C$ and the variational coarse grid…
Generative Adversarial Networks (GANs) are formulated as minimax game problems, whereby generators attempt to approach real data distributions by virtue of adversarial learning against discriminators. The intrinsic problem complexity poses…
Training deep neural networks (DNNs) in large-cluster computing environments is increasingly necessary, as networks grow in size and complexity. Local memory and processing limitations require robust data and model parallelism for crossing…
There are many ways to represent a molecule as input to a machine learning model and each is associated with loss and retention of certain kinds of information. In the interest of preserving three-dimensional spatial information, including…
Algorithm learning is a core problem in artificial intelligence with significant implications on automation level that can be achieved by machines. Recently deep learning methods are emerging for synthesizing an algorithm from its…
We provide a novel new approach for aligning geometric models using a dual graph structure where local features are mapping probabilities. Alignment of non-rigid structures is one of the most challenging computer vision tasks due to the…
The Distance Geometry Problem (DGP) seeks to find positions for a set of points in geometric space when some distances between pairs of these points are known. The so-called discretization assumptions allow to discretize the search space of…
Differentiable Logic Gate Networks (DLGNs) are a very fast and energy-efficient alternative to conventional feed-forward networks. With learnable combinations of logical gates, DLGNs enable fast inference by hardware-friendly execution.…
This paper presents GO-GAN, a novel Generative Adversarial Network (GAN) architecture for geometry optimization (GO), specifically to generate structures based on user-specified input parameters. The architecture for GO-GAN proposed here…