Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis

Computer-assisted methods have emerged as valuable tools for retrosynthesis analysis. However, quantifying the plausibility of generated retrosynthesis routes remains a challenging task. We introduce Retro-BLEU, a statistical metric adapted from the well-established BLEU score in machine translation, to evaluate the plausibility of retrosynthesis routes based on reaction template sequences analysis. We demonstrate the effectiveness of Retro-BLEU by applying it to a diverse set of retrosynthesis routes generated by state-of-the-art algorithms and compare the performance with other evaluation metrics. The results show that Retro-BLEU is capable of differentiating between plausible and implausible routes. Furthermore, we provide insights into the strengths and weaknesses of Retro-BLEU, paving the way for future developments and improvements in this field

Explainable Automated Debugging via Large Language Model-driven Scientific Debugging

Automated debugging techniques have the potential to reduce developer effort in debugging, and have matured enough to be adopted by industry. However, one critical issue with existing techniques is that, while developers want rationales for the provided automatic debugging results, existing techniques are ill-suited to provide them, as their deduction process differs significantly from that of human developers. Inspired by the way developers interact with code when debugging, we propose Automated Scientific Debugging (AutoSD), a technique that given buggy code and a bug-revealing test, prompts large language models to automatically generate hypotheses, uses debuggers to actively interact with buggy code, and thus automatically reach conclusions prior to patch generation. By aligning the reasoning of automated debugging more closely with that of human developers, we aim to produce intelligible explanations of how a specific patch has been generated, with the hope that the explanation will lead to more efficient and accurate developer decisions. Our empirical analysis on three program repair benchmarks shows that AutoSD performs competitively with other program repair baselines, and that it can indicate when it is confident in its results. Furthermore, we perform a human study with 20 participants, including six professional developers, to evaluate the utility of explanations from AutoSD. Participants with access to explanations could judge patch correctness in roughly the same time as those without, but their accuracy improved for five out of six real-world bugs studied: 70% of participants answered that they wanted explanations when using repair tools, while 55% answered that they were satisfied with the Scientific Debugging presentation

LambdaOpt: Learn to Regularize Recommender Models in Finer Levels

Recommendation models mainly deal with categorical variables, such as user/item ID and attributes. Besides the high-cardinality issue, the interactions among such categorical variables are usually long-tailed, with the head made up of highly frequent values and a long tail of rare ones. This phenomenon results in the data sparsity issue, making it essential to regularize the models to ensure generalization. The common practice is to employ grid search to manually tune regularization hyperparameters based on the validation data. However, it requires non-trivial efforts and large computation resources to search the whole candidate space; even so, it may not lead to the optimal choice, for which different parameters should have different regularization strengths. In this paper, we propose a hyperparameter optimization method, LambdaOpt, which automatically and adaptively enforces regularization during training. Specifically, it updates the regularization coefficients based on the performance of validation data. With LambdaOpt, the notorious tuning of regularization hyperparameters can be avoided; more importantly, it allows fine-grained regularization (i.e. each parameter can have an individualized regularization coefficient), leading to better generalized models. We show how to employ LambdaOpt on matrix factorization, a classical model that is representative of a large family of recommender models. Extensive experiments on two public benchmarks demonstrate the superiority of our method in boosting the performance of top-K recommendation.Comment: Accepted by KDD 201

Leveraging Reaction-aware Substructures for Retrosynthesis Analysis

Retrosynthesis analysis is a critical task in organic chemistry central to many important industries. Previously, various machine learning approaches have achieved promising results on this task by representing output molecules as strings and autoregressively decoded token-by-token with generative models. Text generation or machine translation models in natural language processing were frequently utilized approaches. The token-by-token decoding approach is not intuitive from a chemistry perspective because some substructures are relatively stable and remain unchanged during reactions. In this paper, we propose a substructure-level decoding model, where the substructures are reaction-aware and can be automatically extracted with a fully data-driven approach. Our approach achieved improvement over previously reported models, and we find that the performance can be further boosted if the accuracy of substructure extraction is improved. The substructures extracted by our approach can provide users with better insights for decision-making compared to existing methods. We hope this work will generate interest in this fast growing and highly interdisciplinary area on retrosynthesis prediction and other related topics.Comment: Work in progres

LayoutDiffusion: Improving Graphic Layout Generation by Discrete Diffusion Probabilistic Models

Creating graphic layouts is a fundamental step in graphic designs. In this work, we present a novel generative model named LayoutDiffusion for automatic layout generation. As layout is typically represented as a sequence of discrete tokens, LayoutDiffusion models layout generation as a discrete denoising diffusion process. It learns to reverse a mild forward process, in which layouts become increasingly chaotic with the growth of forward steps and layouts in the neighboring steps do not differ too much. Designing such a mild forward process is however very challenging as layout has both categorical attributes and ordinal attributes. To tackle the challenge, we summarize three critical factors for achieving a mild forward process for the layout, i.e., legality, coordinate proximity and type disruption. Based on the factors, we propose a block-wise transition matrix coupled with a piece-wise linear noise schedule. Experiments on RICO and PubLayNet datasets show that LayoutDiffusion outperforms state-of-the-art approaches significantly. Moreover, it enables two conditional layout generation tasks in a plug-and-play manner without re-training and achieves better performance than existing methods.Comment: Accepted by ICCV2023, project page: https://layoutdiffusion.github.i

FANDA: A Novel Approach to Perform Follow-up Query Analysis

Recent work on Natural Language Interfaces to Databases (NLIDB) has attracted considerable attention. NLIDB allow users to search databases using natural language instead of SQL-like query languages. While saving the users from having to learn query languages, multi-turn interaction with NLIDB usually involves multiple queries where contextual information is vital to understand the users' query intents. In this paper, we address a typical contextual understanding problem, termed as follow-up query analysis. In spite of its ubiquity, follow-up query analysis has not been well studied due to two primary obstacles: the multifarious nature of follow-up query scenarios and the lack of high-quality datasets. Our work summarizes typical follow-up query scenarios and provides a new FollowUp dataset with $1000$ query triples on 120 tables. Moreover, we propose a novel approach FANDA, which takes into account the structures of queries and employs a ranking model with weakly supervised max-margin learning. The experimental results on FollowUp demonstrate the superiority of FANDA over multiple baselines across multiple metrics.Comment: Accepted by AAAI 201