相关论文: Exploring Synthesizable Chemical Space with Iterat…

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure…

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…

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…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

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…

Retrosynthetic planning is a fundamental task in organic chemistry, yet remains challenging due to its combinatorial complexity. To address this, conventional approaches typically rely on hybrid frameworks that combine single-step…

The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early-stage drug discovery is de novo…

Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability span heuristics-based methods, retrosynthesis models, and synthesizability-constrained molecular generation. The…

Synthetic images created by generative models increase in quality and expressiveness as newer models utilize larger datasets and novel architectures. Although this photorealism is a positive side-effect from a creative standpoint, it…

We present PathoSyn, a unified generative framework for Magnetic Resonance Imaging (MRI) image synthesis that reformulates imaging-pathology as a disentangled additive deviation on a stable anatomical manifold. Current generative models…

Discovering new drug molecules is a pivotal yet challenging process due to the near-infinitely large chemical space and notorious demands on time and resources. Numerous generative models have recently been introduced to accelerate the drug…

Generative models in drug discovery have recently gained attention as efficient alternatives to brute-force virtual screening. However, most existing models do not account for synthesizability, limiting their practical use in real-world…

Ray tracing has become a standard for accurate radio propagation modeling, but suffers from exponential computational complexity, as the number of candidate paths scales with the number of objects raised to the interaction order. This…

Deep generative models can help with data scarcity and privacy by producing synthetic training data, but they struggle in low-data, imbalanced tabular settings to fully learn the complex data distribution. We argue that striving for the…

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex…

This article presents resource-guided synthesis, a technique for synthesizing recursive programs that satisfy both a functional specification and a symbolic resource bound. The technique is type-directed and rests upon a novel type system…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

In image restoration, single-step discriminative mappings often lack fine details via expectation learning, whereas generative paradigms suffer from inefficient multi-step sampling and noise-residual coupling. To address this dilemma, we…

Achieving efficient and accurate simulation of the radiative transfer has long been a research challenge. Here we introduce the general synthetic iterative scheme as an easy-to-implement approach to address this issue. First, a macroscopic…

Deep generative models are becoming widely used across science and industry for a variety of purposes. A common challenge is achieving a precise implicit or explicit representation of the data probability density. Recent proposals have…