MolLangBench: A Comprehensive Benchmark for Language-Prompted Molecular Structure Recognition, Editing, and Generation

Precise recognition, editing, and generation of molecules are essential prerequisites for both chemists and AI systems tackling various chemical tasks. We present MolLangBench, a comprehensive benchmark designed to evaluate fundamental molecule-language interface tasks: language-prompted molecular structure recognition, editing, and generation. To ensure high-quality, unambiguous, and deterministic outputs, we construct the recognition tasks using automated cheminformatics tools, and curate editing and generation tasks through rigorous expert annotation and validation. MolLangBench supports the evaluation of models that interface language with different molecular representations, including linear strings, molecular images, and molecular graphs. Evaluations of state-of-the-art models reveal significant limitations: the strongest model (o3) achieves $79.2\%$ and $78.5\%$ accuracy on recognition and editing tasks, which are intuitively simple for humans, and performs even worse on the generation task, reaching only $29.0\%$ accuracy. These results highlight the shortcomings of current AI systems in handling even preliminary molecular recognition and manipulation tasks. We hope MolLangBench will catalyze further research toward more effective and reliable AI systems for chemical applications.

Integration Flow Models

Ordinary differential equation (ODE) based generative models have emerged as a powerful approach for producing high-quality samples in many applications. However, the ODE-based methods either suffer the discretization error of numerical solvers of ODE, which restricts the quality of samples when only a few NFEs are used, or struggle with training instability. In this paper, we proposed Integration Flow, which directly learns the integral of ODE-based trajectory paths without solving the ODE functions. Moreover, Integration Flow explicitly incorporates the target state $\mathbf{x}_0$ as the anchor state in guiding the reverse-time dynamics. We have theoretically proven this can contribute to both stability and accuracy. To the best of our knowledge, Integration Flow is the first model with a unified structure to estimate ODE-based generative models and the first to show the exact straightness of 1-Rectified Flow without reflow. Through theoretical analysis and empirical evaluations, we show that Integration Flows achieve improved performance when it is applied to existing ODE-based models, such as diffusion models, Rectified Flows, and PFGM++. Specifically, Integration Flow achieves one-step generation on CIFAR10 with FIDs of 2.86 for the Variance Exploding (VE) diffusion model, 3.36 for rectified flow without reflow, and 2.91 for PFGM++; and on ImageNet with FIDs of 4.09 for VE diffusion model, 4.35 for rectified flow without reflow and 4.15 for PFGM++.

Is GPT Powerful Enough to Analyze the Emotions of Memes?

Large Language Models (LLMs), representing a significant achievement in artificial intelligence (AI) research, have demonstrated their ability in a multitude of tasks. This project aims to explore the capabilities of GPT-3.5, a leading example of LLMs, in processing the sentiment analysis of Internet memes. Memes, which include both verbal and visual aspects, act as a powerful yet complex tool for expressing ideas and sentiments, demanding an understanding of societal norms and cultural contexts. Notably, the detection and moderation of hateful memes pose a significant challenge due to their implicit offensive nature. This project investigates GPT's proficiency in such subjective tasks, revealing its strengths and potential limitations. The tasks include the classification of meme sentiment, determination of humor type, and detection of implicit hate in memes. The performance evaluation, using datasets from SemEval-2020 Task 8 and Facebook hateful memes, offers a comparative understanding of GPT responses against human annotations. Despite GPT's remarkable progress, our findings underscore the challenges faced by these models in handling subjective tasks, which are rooted in their inherent limitations including contextual understanding, interpretation of implicit meanings, and data biases. This research contributes to the broader discourse on the applicability of AI in handling complex, context-dependent tasks, and offers valuable insights for future advancements.