Related papers: ASKCOS: an open source software suite for synthesi…
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…
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…
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…
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…
Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the goal to provide a synthesis route. Its two primary research…
We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five task families, covering reaction rebalancing, atom-to-atom…
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…
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…
High-Performance Computing (HPC) platforms enable scientific software to achieve breakthroughs in many research fields such as physics, biology, and chemistry, by employing Research Software Engineering (RSE) techniques. These include 1)…
Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsistent comparisons mask…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
Edge AI deployments are becoming increasingly complex, necessitating energy-efficient solutions for resource-constrained embedded systems. Approximate computing, which allows for controlled inaccuracies in computations, is emerging as a…
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…
To help researchers conduct a systematic review or meta-analysis as efficiently and transparently as possible, we designed a tool (ASReview) to accelerate the step of screening titles and abstracts. For many tasks - including but not…
We have developed an end-to-end, retrosynthesis system, named ChemiRise, that can propose complete retrosynthesis routes for organic compounds rapidly and reliably. The system was trained on a processed patent database of over 3 million…
Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…
NACSOS is a web-based platform for curating data used in systematic maps. It contains several (experimental) features that aid the evidence synthesis process from finding and ingesting primary data (mainly scientific publications), basic…
Retrosynthesis is the cornerstone of organic chemistry, providing chemists in material and drug manufacturing access to poorly available and brand-new molecules. Conventional rule-based or expert-based computer-aided synthesis has obvious…
Introduction. Treatment planning systems (TPS) are an essential component for simulating and optimizing a radiation therapy treatment before administering it to the patient. It ensures that the tumor is well covered and the dose to the…
Recently, researchers in answer set programming and constraint programming spent significant efforts in the development of hybrid languages and solving algorithms combining the strengths of these traditionally separate fields. These efforts…