Related papers: Double-Ended Synthesis Planning with Goal-Constrai…
Computer-aided synthesis planning (CASP) has made significant strides in generating retrosynthetic pathways for simple molecules in a non-constrained fashion. Recent work introduces a specialised bidirectional search algorithm with forward…
Modern computer-assisted synthesis planning (CASP) systems show promises at generating chemically valid reaction steps but struggle to incorporate strategic considerations such as convergent assembly, protecting group minimization, and…
Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability. We introduce a series of transformer-based models,…
Current computer-aided synthesis planning (CASP) methods often treat retrosynthesis as solved once a single feasible route is identified, focusing primarily on convergence or shortest-path metrics. This view is misaligned with real-world…
Retrosynthetic planning, which aims to find a reaction pathway to synthesize a target molecule, plays an important role in chemistry and drug discovery. This task is usually modeled as a search problem. Recently, data-driven methods have…
Computer-aided synthesis planning (CASP) has long been envisioned as a complementary tool for synthetic chemists. However, existing frameworks often lack mechanisms to allow interaction with human experts, limiting their ability to…
The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, chemists often encounter numerous infeasible reactions when…
Dual decomposition provides a tractable framework for designing algorithms for finding the most probable (MAP) configuration in graphical models. However, for many real-world inference problems, the typical decomposition has a large…
Semi-dense feature matching methods have shown strong performance in challenging scenarios. However, the existing pipeline relies on a global search across the entire feature map to establish coarse matches, limiting further improvements in…
Planning under uncertainty is critical for robust robot performance in uncertain, dynamic environments, but it incurs high computational cost. State-of-the-art online search algorithms, such as DESPOT, have vastly improved the computational…
Motivated by the recently proposed dual control for exploration and exploitation (DCEE) concept, this paper presents a Multi-Step DCEE (MS-DCEE) framework with guaranteed convergence for autonomous search of a source of airborne dispersion.…
This paper proposes a cell decomposition algorithm for binary occupancy grids that ensures mutual complete visibility from each cell to at least one adjacent cell. This decomposition establishes a simplified framework for verifying path…
AI-based computer-aided synthesis planning (CASP) systems are in demand as components of AI-driven drug discovery workflows. However, the high latency of such CASP systems limits their utility for high-throughput synthesizability screening…
The bi-objective shortest-path (BOSP) problem seeks to find paths between start and target vertices of a graph while optimizing two conflicting objective functions. We consider the BOSP problem in the presence of correlated objectives. Such…
Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes, but at present it is cumbersome and…
Multi-Agent Path Finding (MAPF) involves finding collision-free paths for multiple agents while minimizing a cost function--an NP-hard problem. Bounded suboptimal methods like Enhanced Conflict-Based Search (ECBS) and Explicit Estimation…
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest…
Design of cyber-physical systems (CPSs) is a challenging task that involves searching over a large search space of various CPS configurations and possible values of components composing the system. Hence, there is a need for…
Retrosynthesis, which aims to identify viable synthetic pathways for target molecules by decomposing them into simpler precursors, is often treated as a search problem. However, its complexity arises from multi-branched tree-structured…
The identification of synthetic routes that end with a desired product has been an inherently time-consuming process that is largely dependent on expert knowledge regarding a limited fraction of the entire reaction space. At present,…