相关论文: Rethinking Gradient-Based Methods: Multi-Property …

With the ever-increasing threat of ballistic impact, it is crucial to provide a solution that is not only effective but also economical. A majority of studies contribute toward alternatives to monolithic structures by incorporating…

Molecular discovery has brought great benefits to the chemical industry. Various molecule design techniques are developed to identify molecules with desirable properties. Traditional optimization methods, such as genetic algorithms,…

Nature-inspired stochastic metamaterials with disordered and multiscale architectures have shown great promise towards extraordinary functionalities, including high mechanical resilience, stress modulation and biased stiffness…

Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to…

This paper considers the design of structures made of engineered materials, accounting for uncertainty in material properties. We present a topology optimization approach that optimizes the structural shape and topology at the macroscale…

Optical molecular tomographic imaging is to reconstruct the concentration distribution of photon-molecular probes in a small animal from measured photon fluence rates. The localization and quantification of molecular probes is related to…

The presence of uncertainty in material properties and geometry of a structure is ubiquitous. The design of robust engineering structures, therefore, needs to incorporate uncertainty in the optimization process. Stochastic gradient descent…

Achieving optimal rates for stochastic composite convex optimization without prior knowledge of problem parameters remains a central challenge. In the deterministic setting, the auto-conditioned fast gradient method has recently been…

This paper considers stochastic optimization problems for a large class of objective functions, including convex and continuous submodular. Stochastic proximal gradient methods have been widely used to solve such problems; however, their…

In practice, optimization tasks have some structure that allows developing new algorithms for every problem with faster convergence rates. Using the structure of optimization tasks, we can propose algorithms with more optimistic convergence…

The performance of standard stochastic approximation implementations can vary significantly based on the choice of the steplength sequence, and in general, little guidance is provided about good choices. Motivated by this gap, in the first…

Molecule optimization is a fundamental task for accelerating drug discovery, with the goal of generating new valid molecules that maximize multiple drug properties while maintaining similarity to the input molecule. Existing generative…

Molecular optimization, which aims to discover improved molecules from a vast chemical search space, is a critical step in chemical development. Various artificial intelligence technologies have demonstrated high effectiveness and…

We study bilevel optimization with a fixed polyhedral lower feasible set. Such problems are challenging for two reasons: active-set changes can make the upper objective nonsmooth, and existing hypergradient methods typically require…

Superomniphobic textures are at the frontier of surface design for vast arrays of applications. Despite recent significant advances in fabrication methods for reentrant and doubly reentrant microstructures, design optimisation remains a…

Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…

Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…

A methodology grounded in model reduction is presented for accelerating the gradient-based solution of a family of linear or nonlinear constrained optimization problems where the constraints include at least one linear Partial Differential…

In this paper, we present a novel derivative-free optimization framework for solving unconstrained stochastic optimization problems. Many problems in fields ranging from simulation optimization to reinforcement learning involve settings…

This paper presents an algorithmic framework for solving unconstrained stochastic optimization problems using only stochastic function evaluations. We employ central finite-difference based gradient estimation methods to approximate the…