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Apr 15

T-Rex: Text-assisted Retrosynthesis Prediction

As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule, which often cannot generalize well to rare reaction types and large molecules. Here, we propose T-Rex, a text-assisted retrosynthesis prediction approach that exploits pre-trained text language models, such as ChatGPT, to assist the generation of reactants. T-Rex first exploits ChatGPT to generate a description for the target molecule and rank candidate reaction centers based both the description and the molecular graph. It then re-ranks these candidates by querying the descriptions for each reactants and examines which group of reactants can best synthesize the target molecule. We observed that T-Rex substantially outperformed graph-based state-of-the-art approaches on two datasets, indicating the effectiveness of considering text information. We further found that T-Rex outperformed the variant that only use ChatGPT-based description without the re-ranking step, demonstrate how our framework outperformed a straightforward integration of ChatGPT and graph information. Collectively, we show that text generated by pre-trained language models can substantially improve retrosynthesis prediction, opening up new avenues for exploiting ChatGPT to advance computational chemistry. And the codes can be found at https://github.com/lauyikfung/T-Rex.

  • 8 authors
·
Jan 25, 2024

HDINO: A Concise and Efficient Open-Vocabulary Detector

Despite the growing interest in open-vocabulary object detection in recent years, most existing methods rely heavily on manually curated fine-grained training datasets as well as resource-intensive layer-wise cross-modal feature extraction. In this paper, we propose HDINO, a concise yet efficient open-vocabulary object detector that eliminates the dependence on these components. Specifically, we propose a two-stage training strategy built upon the transformer-based DINO model. In the first stage, noisy samples are treated as additional positive object instances to construct a One-to-Many Semantic Alignment Mechanism(O2M) between the visual and textual modalities, thereby facilitating semantic alignment. A Difficulty Weighted Classification Loss (DWCL) is also designed based on initial detection difficulty to mine hard examples and further improve model performance. In the second stage, a lightweight feature fusion module is applied to the aligned representations to enhance sensitivity to linguistic semantics. Under the Swin Transformer-T setting, HDINO-T achieves 49.2 mAP on COCO using 2.2M training images from two publicly available detection datasets, without any manual data curation and the use of grounding data, surpassing Grounding DINO-T and T-Rex2 by 0.8 mAP and 2.8 mAP, respectively, which are trained on 5.4M and 6.5M images. After fine-tuning on COCO, HDINO-T and HDINO-L further achieve 56.4 mAP and 59.2 mAP, highlighting the effectiveness and scalability of our approach. Code and models are available at https://github.com/HaoZ416/HDINO.

  • 5 authors
·
Mar 3 2

Omanic: Towards Step-wise Evaluation of Multi-hop Reasoning in Large Language Models

Reasoning-focused large language models (LLMs) have advanced in many NLP tasks, yet their evaluation remains challenging: final answers alone do not expose the intermediate reasoning steps, making it difficult to determine whether a model truly reasons correctly and where failures occur, while existing multi-hop QA benchmarks lack step-level annotations for diagnosing reasoning failures. To address this gap, we propose Omanic, an open-domain multi-hop QA resource that provides decomposed sub-questions and intermediate answers as structural annotations for analyzing reasoning processes. It contains 10,296 machine-generated training examples (OmanicSynth) and 967 expert-reviewed human-annotated evaluation examples (OmanicBench). Systematic evaluations show that state-of-the-art LLMs achieve only 73.11% multiple-choice accuracy on OmanicBench, confirming its high difficulty. Stepwise analysis reveals that CoT's performance hinges on factual completeness, with its gains diminishing under knowledge gaps and errors amplifying in later hops. Additionally, supervised fine-tuning on OmanicSynth brings substantial transfer gains (7.41 average points) across six reasoning and math benchmarks, validating the dataset's quality and further supporting the effectiveness of OmanicSynth as supervision for reasoning-capability transfer. We release the data at https://huggingface.co/datasets/li-lab/Omanic and the code at https://github.com/XiaojieGu/Omanic.

  • 11 authors
·
Mar 17

Adapting and Evaluating Influence-Estimation Methods for Gradient-Boosted Decision Trees

Influence estimation analyzes how changes to the training data can lead to different model predictions; this analysis can help us better understand these predictions, the models making those predictions, and the data sets they're trained on. However, most influence-estimation techniques are designed for deep learning models with continuous parameters. Gradient-boosted decision trees (GBDTs) are a powerful and widely-used class of models; however, these models are black boxes with opaque decision-making processes. In the pursuit of better understanding GBDT predictions and generally improving these models, we adapt recent and popular influence-estimation methods designed for deep learning models to GBDTs. Specifically, we adapt representer-point methods and TracIn, denoting our new methods TREX and BoostIn, respectively; source code is available at https://github.com/jjbrophy47/tree_influence. We compare these methods to LeafInfluence and other baselines using 5 different evaluation measures on 22 real-world data sets with 4 popular GBDT implementations. These experiments give us a comprehensive overview of how different approaches to influence estimation work in GBDT models. We find BoostIn is an efficient influence-estimation method for GBDTs that performs equally well or better than existing work while being four orders of magnitude faster. Our evaluation also suggests the gold-standard approach of leave-one-out (LOO) retraining consistently identifies the single-most influential training example but performs poorly at finding the most influential set of training examples for a given target prediction.

  • 3 authors
·
Apr 30, 2022