15 accepted papers
Illuminating interactions between proteins and small drug molecules is a long-standing challenge in the field of drug discovery. Despite the importance of understanding these interactions, most previous works are limited by hand-designed scoring functions and insufficient conformation sampling. The…
Optimizing molecules for desired properties is a fundamental yet challenging task in chemistry, material science, and drug discovery. This paper develops a novel algorithm for optimizing molecular properties via an Expectation-Maximization (EM) like explainable evolutionary process. The algorithm is…
Global context is crucial for 3D point cloud scene understanding tasks. In this work, we extended the contextual encoding layer that was originally designed for 2D tasks to 3D Point Cloud scenarios. The encoding layer learns a set of code words in the feature space of the 3D point cloud to characte…
Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product. The vast number of possible chemical transformations makes the size of the search space very big, and retrosynthetic planning is challenging even…
Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from both chemistry and computer science communities. Most existi…
In most current formulations of adversarial training, the discriminators can be expressed as single-input operators, that is, the mapping they define is separable over observations. In this work, we argue that this property might help explain the infamous mode collapse phenomenon in adversarially-tr…
It is now much easier than ever before to produce videos. While the ubiquitous video data is a great source for information discovery and extraction, the computational challenges are unparalleled. Automatically summarizing the videos has become a substantial need for browsing, searching, and indexin…
Recent deep learning approaches for representation learning on graphs follow a neighborhood aggregation procedure. We analyze some important properties of these models, and propose a strategy to overcome those. In particular, the range of "neighboring" nodes that a node’s representation draws from s…
Optimization of high-dimensional black-box functions is an extremely challenging problem. While Bayesian optimization has emerged as a popular approach for optimizing black-box functions, its applicability has been limited to low-dimensional problems due to its computational and statistical challeng…
We propose the Neural Program Lattice (NPL), a neural network that learns to perform complex tasks by composing low-level programs to express high-level programs. Our starting point is the recent work on Neural Programmer-Interpreters (NPI), which can only learn from strong supervision that contains…
We study dual volume sampling, a method for selecting k columns from an n*m short and wide matrix (n <= k <= m) such that the probability of selection is proportional to the volume spanned by the rows of the induced submatrix. This method was proposed by Avron and Boutsidis (2013), who showed it to…
Determinantal Point Processes (DPPs) are elegant probabilistic models of repulsion and diversity over discrete sets of items. But their applicability to large sets is hindered by expensive cubic-complexity matrix operations for basic tasks such as sampling. In light of this, we propose a new method…
The Nystrom method has long been popular for scaling up kernel methods. Its theoretical guarantees and empirical performance rely critically on the quality of the landmarks selected. We study landmark selection for Nystrom using Determinantal Point Processes (DPPs), discrete probability models that…
We study probability measures induced by set functions with constraints. Such measures arise in a variety of real-world settings, where prior knowledge, resource limitations, or other pragmatic considerations impose constraints. We consider the task of rapidly sampling from such constrained measures…
We present a framework for accelerating a spectrum of machine learning algorithms that require computation of \emphbilinear inverse forms u^T A^-1u, where A is a positive definite matrix and u a given vector. Our framework is built on Gauss-type quadrature and easily scales to large, sparse matrices…