TOMG-Bench: Evaluating LLMs on Text-based Open Molecule Generation

In this paper, we propose Text-based Open Molecule Generation Benchmark (TOMG-Bench), the first benchmark to evaluate the open-domain molecule generation capability of LLMs. TOMG-Bench encompasses a dataset of three major tasks: molecule editing (MolEdit), molecule optimization (MolOpt), and customized molecule generation (MolCustom). Each task further contains three subtasks, with each subtask comprising 5,000 test samples. Given the inherent complexity of open molecule generation, we have also developed an automated evaluation system that helps measure both the quality and the accuracy of the generated molecules. Our comprehensive benchmarking of 25 LLMs reveals the current limitations and potential areas for improvement in text-guided molecule discovery. Furthermore, with the assistance of OpenMolIns, a specialized instruction tuning dataset proposed for solving challenges raised by TOMG-Bench, Llama3.1-8B could outperform all the open-source general LLMs, even surpassing GPT-3.5-turbo by 46.5\% on TOMG-Bench. Our codes and datasets are available through https://github.com/phenixace/TOMG-Bench.

Critic-V: VLM Critics Help Catch VLM Errors in Multimodal Reasoning

Vision-language models (VLMs) have shown remarkable advancements in multimodal reasoning tasks. However, they still often generate inaccurate or irrelevant responses due to issues like hallucinated image understandings or unrefined reasoning paths. To address these challenges, we introduce Critic-V, a novel framework inspired by the Actor-Critic paradigm to boost the reasoning capability of VLMs. This framework decouples the reasoning process and critic process by integrating two independent components: the Reasoner, which generates reasoning paths based on visual and textual inputs, and the Critic, which provides constructive critique to refine these paths. In this approach, the Reasoner generates reasoning responses according to text prompts, which can evolve iteratively as a policy based on feedback from the Critic. This interaction process was theoretically driven by a reinforcement learning framework where the Critic offers natural language critiques instead of scalar rewards, enabling more nuanced feedback to boost the Reasoner's capability on complex reasoning tasks. The Critic model is trained using Direct Preference Optimization (DPO), leveraging a preference dataset of critiques ranked by Rule-based Reward~(RBR) to enhance its critic capabilities. Evaluation results show that the Critic-V framework significantly outperforms existing methods, including GPT-4V, on 5 out of 8 benchmarks, especially regarding reasoning accuracy and efficiency. Combining a dynamic text-based policy for the Reasoner and constructive feedback from the preference-optimized Critic enables a more reliable and context-sensitive multimodal reasoning process. Our approach provides a promising solution to enhance the reliability of VLMs, improving their performance in real-world reasoning-heavy multimodal applications such as autonomous driving and embodied intelligence.

MolReFlect: Towards In-Context Fine-grained Alignments between Molecules and Texts

Molecule discovery is a pivotal research field, impacting everything from the medicines we take to the materials we use. Recently, Large Language Models (LLMs) have been widely adopted in molecule understanding and generation, yet the alignments between molecules and their corresponding captions remain a significant challenge. Previous endeavours often treat the molecule as a general SMILES string or molecular graph, neglecting the fine-grained alignments between the molecular sub-structures and the descriptive textual phrases, which are crucial for accurate and explainable predictions. In this case, we introduce MolReFlect, a novel teacher-student framework designed to contextually perform the molecule-caption alignments in a fine-grained way. Our approach initially leverages a larger teacher LLM to label the detailed alignments by directly extracting critical phrases from molecule captions or SMILES strings and implying them to corresponding sub-structures or characteristics. To refine these alignments, we propose In-Context Selective Reflection, which retrieves previous extraction results as context examples for teacher LLM to reflect and lets a smaller student LLM select from in-context reflection and previous extraction results. Finally, we enhance the learning process of the student LLM through Chain-of-Thought In-Context Molecule Tuning, integrating the fine-grained alignments and the reasoning processes within the Chain-of-Thought format. Our experimental results demonstrate that MolReFlect enables LLMs like Mistral-7B to significantly outperform the previous baselines, achieving SOTA performance on the ChEBI-20 dataset. This advancement not only enhances the generative capabilities of LLMs in the molecule-caption translation task, but also contributes to a more explainable framework.

Leveraging LLMs for Hypothetical Deduction in Logical Inference: A Neuro-Symbolic Approach

Large Language Models (LLMs) have exhibited remarkable potential across a wide array of reasoning tasks, including logical reasoning. Although massive efforts have been made to empower the logical reasoning ability of LLMs via external logical symbolic solvers, crucial challenges of the poor generalization ability to questions with different features and inevitable question information loss of symbolic solver-driven approaches remain unresolved. To mitigate these issues, we introduce LINA, a LLM-driven neuro-symbolic approach for faithful logical reasoning. By enabling an LLM to autonomously perform the transition from propositional logic extraction to sophisticated logical reasoning, LINA not only bolsters the resilience of the reasoning process but also eliminates the dependency on external solvers. Additionally, through its adoption of a hypothetical-deductive reasoning paradigm, LINA effectively circumvents the expansive search space challenge that plagues traditional forward reasoning methods. Empirical evaluations demonstrate that LINA substantially outperforms both established propositional logic frameworks and conventional prompting techniques across a spectrum of five logical reasoning tasks. Specifically, LINA achieves an improvement of 24.34% over LINC on the FOLIO dataset, while also surpassing prompting strategies like CoT and CoT-SC by up to 24.02%. Our code is available at https://github.com/wufeiwuwoshihua/nshy.

LLaMA-Berry: Pairwise Optimization for O1-like Olympiad-Level Mathematical Reasoning

This paper presents an advanced mathematical problem-solving framework, LLaMA-Berry, for enhancing the mathematical reasoning ability of Large Language Models (LLMs). The framework combines Monte Carlo Tree Search (MCTS) with iterative Self-Refine to optimize the reasoning path and utilizes a pairwise reward model to evaluate different paths globally. By leveraging the self-critic and rewriting capabilities of LLMs, Self-Refine applied to MCTS (SR-MCTS) overcomes the inefficiencies and limitations of conventional step-wise and greedy search algorithms by fostering a more efficient exploration of solution spaces. Pairwise Preference Reward Model~(PPRM), inspired by Reinforcement Learning from Human Feedback (RLHF), is then used to model pairwise preferences between solutions, utilizing an Enhanced Borda Count (EBC) method to synthesize these preferences into a global ranking score to find better answers. This approach addresses the challenges of scoring variability and non-independent distributions in mathematical reasoning tasks. The framework has been tested on general and advanced benchmarks, showing superior performance in terms of search efficiency and problem-solving capability compared to existing methods like ToT and rStar, particularly in complex Olympiad-level benchmarks, including GPQA, AIME24 and AMC23.

Box2Flow: Instance-based Action Flow Graphs from Videos

A large amount of procedural videos on the web show how to complete various tasks. These tasks can often be accomplished in different ways and step orderings, with some steps able to be performed simultaneously, while others are constrained to be completed in a specific order. Flow graphs can be used to illustrate the step relationships of a task. Current task-based methods try to learn a single flow graph for all available videos of a specific task. The extracted flow graphs tend to be too abstract, failing to capture detailed step descriptions. In this work, our aim is to learn accurate and rich flow graphs by extracting them from a single video. We propose Box2Flow, an instance-based method to predict a step flow graph from a given procedural video. In detail, we extract bounding boxes from videos, predict pairwise edge probabilities between step pairs, and build the flow graph with a spanning tree algorithm. Experiments on MM-ReS and YouCookII show our method can extract flow graphs effectively.

A Survey of Models for Cognitive Diagnosis: New Developments and Future Directions

Cognitive diagnosis has been developed for decades as an effective measurement tool to evaluate human cognitive status such as ability level and knowledge mastery. It has been applied to a wide range of fields including education, sport, psychological diagnosis, etc. By providing better awareness of cognitive status, it can serve as the basis for personalized services such as well-designed medical treatment, teaching strategy and vocational training. This paper aims to provide a survey of current models for cognitive diagnosis, with more attention on new developments using machine learning-based methods. By comparing the model structures, parameter estimation algorithms, model evaluation methods and applications, we provide a relatively comprehensive review of the recent trends in cognitive diagnosis models. Further, we discuss future directions that are worthy of exploration. In addition, we release two Python libraries: EduData for easy access to some relevant public datasets we have collected, and EduCDM that implements popular CDMs to facilitate both applications and research purposes.

Accessing GPT-4 level Mathematical Olympiad Solutions via Monte Carlo Tree Self-refine with LLaMa-3 8B

This paper introduces the MCT Self-Refine (MCTSr) algorithm, an innovative integration of Large Language Models (LLMs) with Monte Carlo Tree Search (MCTS), designed to enhance performance in complex mathematical reasoning tasks. Addressing the challenges of accuracy and reliability in LLMs, particularly in strategic and mathematical reasoning, MCTSr leverages systematic exploration and heuristic self-refine mechanisms to improve decision-making frameworks within LLMs. The algorithm constructs a Monte Carlo search tree through iterative processes of Selection, self-refine, self-evaluation, and Backpropagation, utilizing an improved Upper Confidence Bound (UCB) formula to optimize the exploration-exploitation balance. Extensive experiments demonstrate MCTSr's efficacy in solving Olympiad-level mathematical problems, significantly improving success rates across multiple datasets, including GSM8K, GSM Hard, MATH, and Olympiad-level benchmarks, including Math Odyssey, AIME, and OlympiadBench. The study advances the application of LLMs in complex reasoning tasks and sets a foundation for future AI integration, enhancing decision-making accuracy and reliability in LLM-driven applications.

PertEval: Unveiling Real Knowledge Capacity of LLMs with Knowledge-Invariant Perturbations

Expert-designed close-ended benchmarks serve as vital tools in assessing the knowledge capacity of large language models (LLMs). Despite their widespread use, concerns have mounted regarding their reliability due to limited test scenarios and an unavoidable risk of data contamination. To rectify this, we present PertEval, a toolkit devised for in-depth probing of LLMs' knowledge capacity through knowledge-invariant perturbations. These perturbations employ human-like restatement techniques to generate on-the-fly test samples from static benchmarks, meticulously retaining knowledge-critical content while altering irrelevant details. Our toolkit further includes a suite of transition analyses that compare performance on raw vs. perturbed test sets to precisely assess LLMs' genuine knowledge capacity. Six state-of-the-art LLMs are re-evaluated using PertEval. Results reveal significantly inflated performance of the LLMs on raw benchmarks, including an absolute 21% overestimation for GPT-4. Additionally, through a nuanced response pattern analysis, we discover that PertEval retains LLMs' uncertainty to specious knowledge, potentially being resolved through rote memorization and leading to inflated performance. We also find that the detailed transition analyses by PertEval could illuminate weaknesses in existing LLMs' knowledge mastery and guide the development of refinement. Given these insights, we posit that PertEval can act as an essential tool that, when applied alongside any close-ended benchmark, unveils the true knowledge capacity of LLMs, marking a significant step toward more trustworthy LLM evaluation.

Survey of Computerized Adaptive Testing: A Machine Learning Perspective

Computerized Adaptive Testing (CAT) provides an efficient and tailored method for assessing the proficiency of examinees, by dynamically adjusting test questions based on their performance. Widely adopted across diverse fields like education, healthcare, sports, and sociology, CAT has revolutionized testing practices. While traditional methods rely on psychometrics and statistics, the increasing complexity of large-scale testing has spurred the integration of machine learning techniques. This paper aims to provide a machine learning-focused survey on CAT, presenting a fresh perspective on this adaptive testing method. By examining the test question selection algorithm at the heart of CAT's adaptivity, we shed light on its functionality. Furthermore, we delve into cognitive diagnosis models, question bank construction, and test control within CAT, exploring how machine learning can optimize these components. Through an analysis of current methods, strengths, limitations, and challenges, we strive to develop robust, fair, and efficient CAT systems. By bridging psychometric-driven CAT research with machine learning, this survey advocates for a more inclusive and interdisciplinary approach to the future of adaptive testing.