Related papers: Faster Lead Optimization Mapper Algorithm for Larg…
The evolution towards a more distributed and interconnected grid necessitates large-scale decision-making within strict temporal constraints. Machine learning (ML) paradigms have demonstrated significant potential in improving the efficacy…
In this paper, we propose an efficient algorithm for the network slicing problem which attempts to map multiple customized virtual network requests (also called services) to a common shared network infrastructure and allocate network…
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development.…
Among sub-optimal MAPF solvers, rule-based algorithms are particularly appealing since they are complete. Even in crowded scenarios, they allow finding a feasible solution that brings each agent to its target, preventing deadlock…
Leveraging machine learning to facilitate the optimization process is an emerging field that holds the promise to bypass the fundamental computational bottleneck caused by classic iterative solvers in critical applications requiring…
Consider a random graph model where each possible edge $e$ is present independently with some probability $p_e$. Given these probabilities, we want to build a large/heavy matching in the randomly generated graph. However, the only way we…
Multi-Agent Path Finding (MAPF) focuses on planning collision-free paths for multiple agents. However, during the execution of a MAPF plan, agents may encounter unexpected delays, which can lead to inefficiencies, deadlocks, or even…
The Weighted Tree Augmentation Problem (WTAP) is a fundamental network design problem where the goal is to find a minimum-cost set of additional edges (links) to make an input tree 2-edge-connected. While a 2-approximation is standard and…
Relative Binding Free Energy (RBFE) calculations are a cornerstone of rational hit-to-lead and lead optimization in modern drug discovery. However, the high computational cost and limited reliability in tackling large or complex molecular…
In this work, we address the motion planning problem for autonomous vehicles through a new lattice planning approach, called Feedback Enhanced Lattice Planner (FELP). Existing lattice planners have two major limitations, namely the high…
Motion-planning problems, such as manipulation in cluttered environments, often require a collision-free shortest path to be computed quickly given a roadmap graph. Typically, the computational cost of evaluating whether an edge of the…
In the Tree Augmentation Problem (TAP) the goal is to augment a tree $T$ by a minimum size edge set $F$ from a given edge set $E$ such that $T \cup F$ is $2$-edge-connected. The best approximation ratio known for TAP is $1.5$. In the more…
Fine-tuning large language models (LLMs) using zeroth-order (ZO) optimization has emerged as a promising alternative to traditional gradient-based methods due to its reduced memory footprint requirement. However, existing ZO methods suffer…
This paper introduces a new paradigm of optimal path planning, i.e., passage-traversing optimal path planning (PTOPP), that optimizes paths' traversed passages for specified optimization objectives. In particular, PTOPP is utilized to find…
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…
Linear Programming (LP) relaxations have become powerful tools for finding the most probable (MAP) configuration in graphical models. These relaxations can be solved efficiently using message-passing algorithms such as belief propagation…
The Weighted Tree Augmentation Problem (WTAP) is a fundamental well-studied problem in the field of network design. Given an undirected tree $G=(V,E)$, an additional set of edges $L \subseteq V\times V$ disjoint from $E$ called…
Graphical models with High Order Potentials (HOPs) have received considerable interest in recent years. While there are a variety of approaches to inference in these models, nearly all of them amount to solving a linear program (LP)…
Semidefinite programming (SDP) is widely acknowledged as one of the most effective methods for deriving the tightest lower bounds of the optimal power flow (OPF) problems. In this paper, an enhanced semidefinite relaxation model that…
Long-horizon task and motion planning (TAMP) is notoriously difficult to solve, let alone optimally, due to the tight coupling between the interleaved (discrete) task and (continuous) motion planning phases, where each phase on its own is…