Related papers: Procedural Synthesis of Synthesizable Molecules

The constrained nature of synthesizable chemical space poses a significant challenge for sampling molecules that are both synthetically accessible and possess desired properties. In this work, we present PrexSyn, an efficient and…

A major bottleneck in search-based program synthesis is the exponentially growing search space which makes learning large programs intractable. Humans mitigate this problem by leveraging the compositional nature of the real world: In…

Bilevel optimization is a powerful tool for modeling hierarchical decision making processes. However, the resulting problems are challenging to solve - both in theory and practice. Fortunately, there have been significant algorithmic…

The strict selectivity of the blood-brain barrier (BBB) represents one of the most formidable challenges to successful central nervous system (CNS) drug delivery. Computational methods to generate BBB permeable drugs in silico may be…

With the surge of multi- and manycores, much research has focused on algorithms for mapping and scheduling on these complex platforms. Large classes of these algorithms face scalability problems. This is why diverse methods are commonly…

Automatic synthesis of hardware components from declarative specifications is an ambitious endeavor in computer aided design. Existing synthesis algorithms are often implemented with Binary Decision Diagrams (BDDs), inheriting their…

Cross-domain scientific synthesis requires connecting mechanistic explanations across fragmented literature, a capability that remains challenging for both retrieval-based systems and unconstrained language models. While recent work has…

Abstract semantics has proven to be instrumental for accelerating search-based program synthesis, by enabling the sound pruning of a set of incorrect programs (without enumerating them). One may expect faster synthesis with increasingly…

The advent of large scale neural computational platforms has highlighted the lack of algorithms for synthesis of neural structures to perform predefined cognitive tasks. The Neural Engineering Framework offers one such synthesis, but it is…

Synthetic data has emerged as a crucial solution to the data scarcity bottleneck in large language models (LLMs), particularly for specialized domains and low-resource languages. However, the broader adoption of existing synthetic data…

One of the most fundamental problems in Markov decision processes is analysis and control synthesis for safety and reachability specifications. We consider the stochastic reach-avoid problem, in which the objective is to synthesize a…

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…

Innovation in synthetic biology often still depends on large-scale experimental trial-and-error, domain expertise, and ingenuity. The application of rational design engineering methods promise to make this more efficient, faster, cheaper…

Program synthesis is the task of automatically generating expressions that satisfy a given specification. Program synthesis techniques have been used to automate the generation of loop invariants in code, synthesize function summaries, and…

When managing wide-area networks, network architects must decide how to balance multiple conflicting metrics, and ensure fair allocations to competing traffic while prioritizing critical traffic. The state of practice poses challenges since…

Materials science literature contains millions of materials synthesis procedures described in unstructured natural language text. Large-scale analysis of these synthesis procedures would facilitate deeper scientific understanding of…

Retrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found. Consequently, the goal is to provide a valid synthesis route for a…

Molecular-scale computation is crucial for smart materials and nanoscale devices, yet creating single-molecule systems capable of complex computations remains challenging. We present a theoretical framework for a single-molecule computer…

The arrangement of objects into a layout can be challenging for non-experts, as is affirmed by the existence of interior design professionals. Recent research into the automation of this task has yielded methods that can synthesize layouts…

Multi-sequence MRI is valuable in clinical settings for reliable diagnosis and treatment prognosis, but some sequences may be unusable or missing for various reasons. To address this issue, MRI synthesis is a potential solution. Recent deep…