相关论文: Predicting Retrosynthetic Reaction using Self-Corr…

Transformer is eminently suitable for auto-regressive image synthesis which predicts discrete value from the past values recursively to make up full image. Especially, combined with vector quantised latent representation, the…

Structural planning is important for producing long sentences, which is a missing part in current language generation models. In this work, we add a planning phase in neural machine translation to control the coarse structure of output…

Chemical reaction networks, or CRNs, are known to stably compute semilinear Boolean-valued predicates and functions, provided that all reactions are irreversible. However, this property does not hold for wet-lab implementations, as all…

Program synthesis is the task of automatically generating a program consistent with a given specification. A natural way to specify programs is to provide examples of desired input-output behavior, and many current program synthesis…

In this work, we propose the novel Prototypical Graph Regression Self-explainable Trees (ProGReST) model, which combines prototype learning, soft decision trees, and Graph Neural Networks. In contrast to other works, our model can be used…

The process of decomposing target images into their internal properties is a difficult task due to the inherent ill-posed nature of the problem. The lack of data required to train a network is a one of the reasons why the decomposing…

The accurate prediction of chemical reaction outcomes is a major challenge in computational chemistry. Current models rely heavily on either highly specific reaction templates or template-free methods, both of which present limitations. To…

We introduce the concept of structured synthesis for Markov decision processes where the structure is induced from finitely many pre-specified options for a system configuration. The resulting synthesis problem is in general a nonlinear…

Symbolic regression (SR) is a challenging task in machine learning that involves finding a mathematical expression for a function based on its values. Recent advancements in SR have demonstrated the effectiveness of pre-trained…

Reversible logic circuits have been historically motivated by theoretical research in low-power electronics as well as practical improvement of bit-manipulation transforms in cryptography and computer graphics. Recently, reversible circuits…

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a…

Self-assembly of dilute sequence-defined macromolecules is a complex phenomenon in which the local arrangement of chemical moieties can lead to the formation of long-range structure. The dependence of this structure on the sequence…

Generative artificial intelligence has revolutionized the exploration of chemical space, yet a critical bottleneck remains that a substantial fraction of generated molecules is synthetically inaccessible. Current solutions, such as post-hoc…

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…

Purpose: A supervised learning framework is proposed to automatically generate MR sequences and corresponding reconstruction based on the target contrast of interest. Combined with a flexible, task-driven cost function this allows for an…

LLM agents that store knowledge as natural language suffer steep retrieval degradation as condition count grows, often struggle to compose learned rules reliably, and typically lack explicit mechanisms to detect stale or adversarial…

Large language models (LLMs) are increasingly employed for complex multi-step planning tasks, where the tool retrieval (TR) step is crucial for achieving successful outcomes. Two prevalent approaches for TR are single-step retrieval, which…

Large language model (LLM) agent evaluators leverage specialized tools to ground the rational decision-making of LLMs, making them well-suited to aid in scientific discoveries, such as constrained retrosynthesis planning. Constrained…

Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation…

Switching between different levels of resolution is essential for multiscale modeling, but restoring details at higher resolution remains challenging. In our previous study we have introduced deepBackmap: a deep neural-network-based…