Related papers: Tango*: Constrained synthesis planning using chemi…
Computer-aided synthesis planning (CASP) algorithms have demonstrated expert-level abilities in planning retrosynthetic routes to molecules of low to moderate complexity. However, current search methods assume the sufficiency of reaching…
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…
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…
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…
Constrained synthesizability is an unaddressed challenge in generative molecular design. In particular, designing molecules satisfying multi-parameter optimization objectives, while simultaneously being synthesizable and enforcing the…
The classic Resource Constrained Shortest Path (RCSP) problem aims to find a cost optimal path between a pair of nodes in a network such that the resources used in the path are within a given limit. Having been studied for over a decade,…
Current quantum devices typically lack full qubit connectivity, making it difficult to directly execute logical circuits on quantum devices. This limitation necessitates quantum circuit mapping algorithms to insert SWAP gates, dynamically…
Efficient exploration of multicomponent material composition spaces is often limited by time and financial constraints, particularly when mixture and synthesis constraints exist. Traditional methods like Latin hypercube sampling (LHS)…
Constrained pathfinding is a well-studied, yet challenging network optimisation problem that can be seen in a broad range of real-world applications. Pathfinding with multiple resource limits, which is known as the Resource Constrained…
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,…
In retrosynthetic planning, the huge number of possible routes to synthesize a complex molecule using simple building blocks leads to a combinatorial explosion of possibilities. Even experienced chemists often have difficulty to select the…
The classic problem of constrained pathfinding is a well-studied, yet challenging, topic in AI with a broad range of applications in various areas such as communication and transportation. The Weight Constrained Shortest Path Problem…
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…
From medicines to materials, small organic molecules are indispensable for human well-being. To plan their syntheses, chemists employ a problem solving technique called retrosynthesis. In retrosynthesis, target molecules are recursively…
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…
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…
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…
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…
Many approaches to program synthesis perform a combinatorial search within a large space of programs to find one that satisfies a given specification. To tame the search space blowup, previous works introduced probabilistic and neural…
Safety is a critical concern for urban flights of autonomous Unmanned Aerial Vehicles. In populated environments, risk should be accounted for to produce an effective and safe path, known as risk-aware path planning. Risk-aware path…