相关论文: $\mathsf{G^2Retro}$ as a Two-Step Graph Generative…

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…

Synthesis of reversible logic circuits has gained great atten- tion during the last decade. Various synthesis techniques have been pro- posed, some generate optimal solutions (in gate count) and are termed as exact, while others are…

Backtracking (i.e., reverse execution) helps the user of a debugger to naturally think backwards along the execution path of a program, and thinking backwards makes it easy to locate the origin of a bug. So far backtracking has been…

Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged. Natural language approaches that model each problem as a…

Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning. However, objective evaluation of retrosynthesis performance remains limited. Existing benchmarks and metrics typically…

We propose a simple technique for encouraging generative RNNs to plan ahead. We train a "backward" recurrent network to generate a given sequence in reverse order, and we encourage states of the forward model to predict cotemporal states of…

Generative models for deep learning are promising both to improve understanding of the model, and yield training methods requiring fewer labeled samples. Recent works use generative model approaches to produce the deep net's input given the…

Transformers can generate predictions in two approaches: 1. auto-regressively by conditioning each sequence element on the previous ones, or 2. directly produce an output sequences in parallel. While research has mostly explored upon this…

The central challenge in automated synthesis planning is to be able to generate and predict outcomes of a diverse set of chemical reactions. In particular, in many cases, the most likely synthesis pathway cannot be applied due to additional…

Traditional supervised fine-tuning (SFT) strategies for sequence-to-sequence tasks often train models to directly generate the target output. Recent work has shown that guiding models with intermediate steps, such as keywords, outlines, or…

Counterfactual explainability seeks to uncover model decisions by identifying minimal changes to the input that alter the predicted outcome. This task becomes particularly challenging for graph data due to preserving structural integrity…

Generative Flow Networks (GFlowNets or GFNs) are probabilistic models predicated on Markov flows, and they employ specific amortization algorithms to learn stochastic policies that generate compositional substances including biomolecules,…

Template-free SMILES-to-SMILES translation models for reaction prediction and single-step retrosynthesis are of interest for industrial applications in computer-aided synthesis planning systems due to their state-of-the-art accuracy.…

Neural networks have shown to be a practical way of building a very complex mapping between a pre-specified input space and output space. For example, a convolutional neural network (CNN) mapping an image into one of a thousand object…

Modeling long-term user behavior trajectories is essential for understanding evolving preferences and enabling proactive recommendations. However, most sequential recommenders focus on next-item prediction, overlooking dependencies across…

Metasurfaces are subwavelength-structured artificial media that can shape and localize electromagnetic waves in unique ways. The inverse design of these devices is a non-convex optimization problem in a high dimensional space, making global…

Predicting future trajectories of traffic agents accurately holds substantial importance in various applications such as autonomous driving. Previous methods commonly infer all future steps of an agent either recursively or simultaneously.…

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

Program synthesis is the task to automatically generate programs based on user specification. In this paper, we present a framework that synthesizes programs from flow charts that serve as accurate and intuitive specifications. In order…

Scene Graph Generation (SGG) aims to build a structured representation of a scene using objects and pairwise relationships, which benefits downstream tasks. However, current SGG methods usually suffer from sub-optimal scene graph generation…