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We propose a new model for making generalizable and diverse retrosynthetic reaction predictions. Given a target compound, the task is to predict the likely chemical reactants to produce the target. This generative task can be framed as 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…

Stochastic process-based molecular graph generators have become the state of the art for template-free single-step retrosynthesis. However, these models are typically trained only on product-reactant pairs, thereby acquiring…

Synthesizability in small molecule generative design remains a bottleneck. Existing works that do consider synthesizability can output predicted synthesis routes for generated molecules. However, there has been minimal attention in…

Text-to-song generation, the task of creating vocals and accompaniment from textual inputs, poses significant challenges due to domain complexity and data scarcity. Existing approaches often employ multi-stage generation procedures, leading…

This paper presents novel techniques for the synthesis of reversible networks of Toffoli gates, as well as improvements to previous methods. Gate count and technology oriented cost metrics are used. Our synthesis techniques are independent…

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…

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…

Generative Flow Networks (GFlowNets), a new family of probabilistic samplers, have demonstrated remarkable capabilities to generate diverse sets of high-reward candidates, in contrast to standard return maximization approaches (e.g.,…

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…

Template-based code generation (TBCG) is a synthesis technique that produces code from high-level specifications, called templates. TBCG is a popular technique in model-driven engineering (MDE) given that they both emphasize abstraction and…

A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. Existing solutions for this problem often struggle to effectively navigate exponentially large combinatorial space of…

We introduce MHNpath, a machine learning-driven retrosynthetic tool designed for computer-aided synthesis planning. Leveraging modern Hopfield networks and novel comparative metrics, MHNpath efficiently prioritizes reaction templates,…

Despite the acknowledged capability of template-free models in exploring unseen reaction spaces compared to template-based models for retrosynthesis prediction, their ability to venture beyond established boundaries remains relatively…

Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to find effective syntheses, and have made progress in recent…

Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to…

A significant challenge in wet lab experiments with current drug design generative models is the trade-off between pharmacological properties and synthesizability. Molecules predicted to have highly desirable properties are often difficult…

Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to find optimal solutions for a range of metrics (e.g.…

Executing complex terminal tasks remains a significant challenge for open-weight LLMs, constrained by two fundamental limitations. First, high-fidelity, executable training environments are scarce: environments synthesized from real-world…

Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reaction center, and break target molecule accordingly to…