Related papers: RETRO SYNFLOW: Discrete Flow Matching for Accurate…

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different…

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate…

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…

Retrosynthesis is a procedure where a target molecule is transformed into potential reactants and thus the synthesis routes can be identified. Recently, computational approaches have been developed to accelerate the design of synthesis…

Generative models have emerged as a powerful paradigm for solving physics systems and modeling complex spatiotemporal dynamics. However, achieving high physical accuracy without incurring high computational cost remains a fundamental…

Flow-matching models have enabled high-quality text-to-speech synthesis, but their iterative sampling process during inference incurs substantial computational cost. Although distillation is widely used to reduce the number of inference…

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…

Synthesis planning seeks an efficient sequence of chemical reactions that produce a target molecule. Typically, a pretrained single-step (autoregressive) retrosynthesis model is repeatedly invoked to generate such a sequence. Classifier…

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…

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…

Retrosynthesis is essential for designing synthetic pathways for complex molecules and can be revolutionized by AI to automate and accelerate chemical synthesis planning for drug discovery and materials science. Here, we propose a…

Channel estimation is a fundamental challenge in massive multiple-input multiple-output systems, where estimation accuracy governs the spectral efficiency and link reliability. In this work, we introduce Recursive Flow (RC-Flow), a novel…

The multi-step denoising process in diffusion and Flow Matching models causes major efficiency issues, which motivates research on few-step generation. We present Solution Flow Models (SoFlow), a framework for one-step generation from…

Conditional Flow Matching(CFM) represents a fast and high-quality approach to generative modelling, but in many applications it is of interest to steer the generated samples towards precise requirements. While steering approaches like…

Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically inaccessible molecules. To address this, we introduce…

Retrosynthesis prediction is a core task in organic synthesis that aims to predict reactants for a given product molecule. Traditionally, chemists select a plausible bond disconnection and derive corresponding reactants, which is…

Flow Matching has limited ability in achieving one-step generation due to its reliance on learned curved trajectories. Previous studies have attempted to address this limitation by either modifying the coupling distribution to prevent…

Template based single step retrosynthesis predicts reactants by selecting and applying an explicit reaction template, making each prediction traceable to a chemical transformation rule. This is useful for synthesis planning, but template…

Remote sensing change detection (RSCD) aims to localise changes between two images of the same geographic region. In practice, change masks often follow region-level annotation conventions rather than purely local appearance differences,…

With the success of flow matching in visual generation, sampling efficiency remains a critical bottleneck for its practical application. Among flow models' accelerating methods, ReFlow has been somehow overlooked although it has theoretical…