ICLR 2024 Papers

An extension of Transformers is proposed that enables explicit relational reasoning through a novel module called the *Abstractor*. At the core of the Abstractor is a variant of attention called *relational cross-attention*. The approach is motivated by an architectural inductive bias for relational learning that disentangles relational information from object-level features. This enables explicit relational reasoning, supporting abstraction and generalization from limited data. The Abstractor is first evaluated on simple discriminative relational tasks and compared to existing relational architectures. Next, the Abstractor is evaluated on purely relational sequence-to-sequence tasks, where dramatic improvements are seen in sample efficiency compared to standard Transformers. Finally, Abstractors are evaluated on a collection of tasks based on mathematical problem solving, where consistent improvements in performance and sample efficiency are observed.

Conformal prediction has shown spurring performance in constructing statistically rigorous prediction sets for arbitrary black-box machine learning models, assuming the data is exchangeable. However, even small adversarial perturbations during the inference can violate the exchangeability assumption, challenge the coverage guarantees, and result in a subsequent decline in empirical coverage. In this work, we propose a certifiably robust learning-reasoning conformal prediction framework (COLEP) via probabilistic circuits, which comprise a data-driven learning component that trains statistical models to learn different semantic concepts, and a reasoning component that encodes knowledge and characterizes the relationships among the trained models for logic reasoning. To achieve exact and efficient reasoning, we employ probabilistic circuits (PCs) within the reasoning component. Theoretically, we provide end-to-end certification of prediction coverage for COLEP in the presence of $\ell_2$ bounded adversarial perturbations. We also provide certified coverage considering the finite size of the calibration set. Furthermore, we prove that COLEP achieves higher prediction coverage and accuracy over a single model as long as the utilities of knowledge models are non-trivial. Empirically, we show the validity and tightness of our certified coverage, demonstrating the robust conformal prediction of COLEP on various datasets, including GTSRB, CIFAR10, and AwA2. We show that COLEP achieves up to 12% improvement in certified coverage on GTSRB, 9% on CIFAR-10, and 14% on AwA2.

Large language models (LLM), such as Google's Minerva and OpenAI's GPT families, are becoming increasingly capable of solving mathematical quantitative reasoning problems. However, they still make unjustified logical and computational errors in their reasoning steps and answers. In this paper, we leverage the fact that if the training corpus of LLMs contained sufficiently many examples of formal mathematics (e.g. in Isabelle, a formal theorem proving environment), they can be prompted to translate i.e. autoformalize informal mathematical statements into formal Isabelle code --- which can be verified automatically for internal consistency. This provides a mechanism to automatically reject solutions whose formalized versions are inconsistent within themselves or with the formalized problem statement. We evaluate our method on GSM8K, MATH and MultiArith datasets and demonstrate that our approach provides a consistently better heuristic than vanilla majority voting --- the previously best method to identify correct answers, by more than 12\% on GSM8K. In our experiments it improves results consistently across all datasets and LLM model sizes. The code can be found at https://github.com/jinpz/dtv.

This work summarizes two ways to accomplish Time-Series (TS) tasks in today's Large Language Model (LLM) context: LLM-for-TS (model-centric) designs and trains a fundamental large model, or fine-tunes a pre-trained LLM for TS data; TS-for-LLM (data-centric) converts TS into a model-friendly representation to enable the pre-trained LLM to handle TS data. Given the lack of data, limited resources, semantic context requirements, and so on, this work focuses on TS-for-LLM, where we aim to activate LLM's ability for TS data by designing a TS embedding method suitable for LLM. The proposed method is named TEST. It first tokenizes TS, builds an encoder to embed TS via instance-wise, feature-wise, and text-prototype-aligned contrast, where the TS embedding space is aligned to LLM’s embedding layer space, then creates soft prompts to make LLM more open to that embeddings, and finally implements TS tasks using the frozen LLM. We also demonstrate the feasibility of TS-for-LLM through theory and experiments. Experiments are carried out on TS classification, forecasting, and representation tasks using eight frozen LLMs with various structures and sizes. The results show that the pre-trained LLM with TEST strategy can achieve better or comparable performance than today's SOTA TS models, and offers benefits for few-shot and generalization. By treating LLM as the pattern machine, TEST can endow LLM's ability to process TS data without compromising language ability. We hope that this study will serve as a foundation for future work to support TS+LLM progress.

Test-time adaptation (TTA) has emerged as a new paradigm for reconciling distribution shifts across domains without accessing source data. However, existing TTA methods mainly concentrate on uni-modal tasks, overlooking the complexity of multi-modal scenarios. In this paper, we delve into the multi-modal test-time adaptation and reveal a new challenge named reliability bias. Different from the definition of traditional distribution shifts, reliability bias refers to the information discrepancies across different modalities derived from intra-modal distribution shifts. To solve the challenge, we propose a novel method, dubbed REliable fusion and robust ADaptation (READ). On the one hand, unlike the existing TTA paradigm that mainly repurposes the normalization layers, READ employs a new paradigm that modulates the attention between modalities in a self-adaptive way, supporting reliable fusion against reliability bias. On the other hand, READ adopts a novel objective function for robust multi-modal adaptation, where the contributions of confident predictions could be amplified and the negative impacts of noisy predictions could be mitigated. Moreover, we introduce two new benchmarks to facilitate comprehensive evaluations of multi-modal TTA under reliability bias. Extensive experiments on the benchmarks verify the effectiveness of our method against multi-modal reliability bias. The code and benchmarks are available at https://github.com/XLearning-SCU/2024-ICLR-READ.

We investigate the capabilities of transformer models on relational reasoning tasks. In these tasks, models are trained on a set of strings encoding abstract relations, and are then tested out-of-distribution on data that contains symbols that did not appear in the training dataset. We prove that for any relational reasoning task in a large family of tasks, transformers learn the abstract relations and generalize to the test set when trained by gradient descent on sufficiently large quantities of training data. This is in contrast to classical fully-connected networks, which we prove fail to learn to reason. Our results inspire modifications of the transformer architecture that add only two trainable parameters per head, and that we empirically demonstrate improve data efficiency for learning to reason.

Large Language Models (LLMs) have achieved remarkable success in reasoning tasks with the development of prompting methods. However, existing prompting approaches cannot reuse insights of solving similar problems and suffer from accumulated errors in multi-step reasoning, since they prompt LLMs to reason \textit{from scratch}. To address these issues, we propose \textbf{\textit{Thought Propagation} (TP)}, which explores the analogous problems and leverages their solutions to enhance the complex reasoning ability of LLMs. These analogous problems are related to the input one, with reusable solutions and problem-solving strategies. Thus, it is promising to propagate insights of solving previous analogous problems to inspire new problem-solving. To achieve this, TP first prompts LLMs to propose and solve a set of analogous problems that are related to the input one. Then, TP reuses the results of analogous problems to directly yield a new solution or derive a knowledge-intensive plan for execution to amend the initial solution obtained from scratch. TP is compatible with existing prompting approaches, allowing plug-and-play generalization and enhancement in a wide range of tasks without much labor in task-specific prompt engineering. Experiments across three challenging tasks demonstrate TP enjoys a substantial improvement over the baselines by an average of 12\% absolute increase in finding the optimal solutions in Shortest-path Reasoning, 13\% improvement of human preference in Creative Writing, and 15\% enhancement in the task completion rate of LLM-Agent Planning.

Large Language Models (LLMs) trained on large volumes of data excel at various natural language tasks, but they cannot handle tasks requiring knowledge that has not been trained on previously. One solution is to use a retriever that fetches relevant information to expand LLM's knowledge scope. However, existing textual-oriented retrieval-based LLMs are not ideal on structured table data due to diversified data modalities and large table sizes. In this work, we propose OpenTab, an open-domain table reasoning framework powered by LLMs. Overall, OpenTab leverages table retriever to fetch relevant tables and then generates SQL programs to parse the retrieved tables efficiently. Utilizing the intermediate data derived from the SQL executions, it conducts grounded inference to produce accurate response. Extensive experimental evaluation shows that OpenTab significantly outperforms baselines in both open- and closed-domain settings, achieving up to 21.5% higher accuracy. We further run ablation studies to validate the efficacy of our proposed designs of the system.

To deduce new facts on a knowledge graph (KG), a link predictor learns from the graph structure and collects local evidence to find the answer to a given query. However, existing methods suffer from a severe scalability problem due to the utilization of the whole KG for prediction, which hinders their promise on large scale KGs and cannot be directly addressed by vanilla sampling methods. In this work, we propose the one-shot-subgraph link prediction to achieve efficient and adaptive prediction. The design principle is that, instead of directly acting on the whole KG, the prediction procedure is decoupled into two steps, i.e., (i) extracting only one subgraph according to the query and (ii) predicting on this single, query dependent subgraph. We reveal that the non-parametric and computation-efficient heuristics Personalized PageRank (PPR) can effectively identify the potential answers and supporting evidence. With efficient subgraph-based prediction, we further introduce the automated searching of the optimal configurations in both data and model spaces. Empirically, we achieve promoted efficiency and leading performances on five large-scale benchmarks. The code is publicly available at: https://github.com/tmlr-group/one-shot-subgraph.

Autoregressive large language models (LLMs) compress knowledge from their training data through next-token conditional distributions. This limits tractable querying of this knowledge to start-to-end autoregressive sampling. However, many tasks of interest---including sequence continuation, infilling, and other forms of constrained generation---involve sampling from intractable posterior distributions. We address this limitation by using amortized Bayesian inference to sample from these intractable posteriors. Such amortization is algorithmically achieved by fine-tuning LLMs via diversity-seeking reinforcement learning algorithms: generative flow networks (GFlowNets). We empirically demonstrate that this distribution-matching paradigm of LLM fine-tuning can serve as an effective alternative to maximum-likelihood training and reward-maximizing policy optimization. As an important application, we interpret chain-of-thought reasoning as a latent variable modeling problem and demonstrate that our approach enables data-efficient adaptation of LLMs to tasks that require multi-step rationalization and tool use.

Recent theoretical work has identified surprisingly simple reasoning problems, such as checking if two nodes in a graph are connected or simulating finite-state machines, that are provably unsolvable by standard transformers that answer immediately after reading their input. However, in practice, transformers' reasoning can be improved by allowing them to use a "chain of thought" or "scratchpad", i.e., generate and condition on a sequence of intermediate tokens before answering. Motivated by this, we ask: *Does such intermediate generation fundamentally extend the computational power of a decoder-only transformer?* We show that the answer is *yes*, but the amount of increase depends crucially on the amount of intermediate generation. For instance, we find that transformer decoders with a logarithmic number of decoding steps (w.r.t. the input length) push the limits of standard transformers only slightly, while a linear number of decoding steps, assuming projected pre-norm (a slight generalization of standard pre-norm), adds a clear new ability (under standard complexity conjectures): recognizing all regular languages. Our results also imply that linear steps keep transformer decoders within context-sensitive languages, and polynomial steps with generalized pre-norm make them recognize exactly the class of polynomial-time solvable problems—the first exact characterization of a type of transformers in terms of standard complexity classes. Together, this provides a nuanced framework for understanding how the length of a transformer’s chain of thought or scratchpad impacts its reasoning power.

Large language models (LLMs) have pushed the limits of natural language understanding and exhibited excellent problem-solving ability. Despite the great success, most existing open-source LLMs (\eg, LLaMA-2) are still far away from satisfactory for solving mathematical problems due to the complex reasoning procedures. To bridge this gap, we propose \emph{MetaMath}, a finetuned language model that specializes in mathematical reasoning. Specifically, we start by bootstrapping mathematical questions by rewriting the question from multiple perspectives, which results in a new dataset called MetaMathQA. Then we finetune the LLaMA-2 models on MetaMathQA. Experimental results on two popular benchmarks (\ie, GSM8K and MATH) for mathematical reasoning demonstrate that MetaMath outperforms a suite of open-source LLMs by a significant margin. Our MetaMath-7B model achieves $66.5\%$ on GSM8K and $19.8\%$ on MATH, exceeding the state-of-the-art models of the same size by $11.5\%$ and $8.7\%$. Particularly, MetaMath-70B achieves an accuracy of $82.3\%$ on GSM8K, slightly better than GPT-3.5-Turbo. We release the MetaMathQA dataset, the MetaMath models with different model sizes and the training code for public use.

Recent works have shown that Large Language Models (LLMs) could empower traditional neuro-symbolic models via programming capabilities to translate languages into module descriptions, thus achieving strong visual reasoning results while maintaining the model’s transparency and efficiency. However, these models usually exhaustively generate the entire code snippet given each new instance of a task, which is extremely ineffective. On the contrary, human beings gradually acquire knowledge that can be reused and grow into more profound skills for fast generalization to new tasks since we are an infant. Inspired by this, we propose generative neuro-symbolic visual reasoning by growing and reusing modules. Specifically, our model consists of three unique stages, module initialization, module generation, and module execution. First, given a vision-language task, we adopt LLMs to examine whether we could reuse and grow over established modules to handle this new task. If not, we initialize a new module needed by the task and specify the inputs and outputs of this new module. After that, the new module is created by querying LLMs to generate corresponding code snippets that match the requirements. In order to get a better sense of the new module’s ability, we treat few-shot training examples as test cases to see if our new module could pass these cases. If yes, the new module is added to the module library for future reuse. Finally, we evaluate the performance of our model on the testing set by executing the parsed programs with the newly made visual modules to get the results. We find the proposed GENOME model possesses several advantages. First, it performs competitively on standard tasks like visual question answering and referring expression comprehension; Second, the visual modules learned from one task can be seamlessly transferred to new tasks; Last but not least, it is able to adapt to new visual reasoning tasks by observing a few training examples and reusing modules.

A map, as crucial information for downstream applications of an autonomous driving system, is usually represented in lanelines or centerlines. However, existing literature on map learning primarily focuses on either detecting geometry-based lanelines or perceiving topology relationships of centerlines. Both of these methods ignore the intrinsic relationship of lanelines and centerlines, that lanelines bind centerlines. While simply predicting both types of lane in one model is mutually excluded in learning objective, we advocate lane segment as a new representation that seamlessly incorporates both geometry and topology information. Thus, we introduce LaneSegNet, the first end-to-end mapping network generating lane segments to obtain a complete representation of the road structure. Our algorithm features two key modifications. One is a lane attention module to capture pivotal region details within the long-range feature space. Another is an identical initialization strategy for reference points, which enhances the learning of positional priors for lane attention. On the OpenLane-V2 dataset, LaneSegNet outperforms previous counterparts by a substantial gain across three tasks, i.e., map element detection (+4.8 mAP), centerline perception (+6.9 DET$_l$), and the newly defined one, lane segment perception (+5.6 mAP). Furthermore, it obtains a real-time inference speed of 14.7 FPS. Code is accessible at https://github.com/OpenDriveLab/LaneSegNet.

An increasing number of vision-language tasks can be handled with little to no training, i.e., in a zero and few-shot manner, by marrying large language models (LLMs) to vision encoders, resulting in large vision-language models (LVLMs). While this has huge upsides, such as not requiring training data or custom architectures, how an input is presented to an LVLM can have a major impact on zero-shot model performance. In particular, inputs phrased in an underspecified way can result in incorrect answers due to factors like missing visual information, complex implicit reasoning, or linguistic ambiguity. Therefore, adding visually-grounded information to the input as a preemptive clarification should improve model performance by reducing underspecification, e.g., by localizing objects and disambiguating references. Similarly, in the VQA setting, changing the way questions are framed can make them easier for models to answer. To this end, we present **Rep**hrase, **A**ugment and **Re**ason (RepARe), a gradient-free framework that extracts salient details about the image using the underlying LVLM as a captioner and reasoner, in order to propose modifications to the original question. We then use the LVLM’s confidence over a generated answer as an unsupervised scoring function to select the rephrased question most likely to improve zero-shot performance. Focusing on three visual question answering tasks, we show that RepARe can result in a 3.85% (absolute) increase in zero-shot accuracy on VQAv2, 6.41%, and 7.94% points increase on A-OKVQA, and VizWiz respectively. Additionally, we find that using gold answers for oracle question candidate selection achieves a substantial gain in VQA accuracy by up to 14.41%. Through extensive analysis, we demonstrate that outputs from RepARe increase syntactic complexity, and effectively utilize vision-language interaction and the frozen LLM.

Neural algorithmic reasoning is an emerging research direction that endows neural networks with the ability to mimic algorithmic executions step-by-step. A common paradigm in existing designs involves the use of historical embeddings in predicting the results of future execution steps. Our observation in this work is that such historical dependence intrinsically contradicts the Markov nature of algorithmic reasoning tasks. Based on this motivation, we present our ForgetNet, which does not use historical embeddings and thus is consistent with the Markov nature of the tasks. To address challenges in training ForgetNet at early stages, we further introduce G-ForgetNet, which uses a gating mechanism to allow for the selective integration of historical embeddings. Such an enhanced capability provides valuable computational pathways during the model's early training phase. Our extensive experiments, based on the CLRS-30 algorithmic reasoning benchmark, demonstrate that both ForgetNet and G-ForgetNet achieve better generalization capability than existing methods. Furthermore, we investigate the behavior of the gating mechanism, highlighting its degree of alignment with our intuitions and its effectiveness for robust performance. Our code is publicly available at https://github.com/divelab/ForgetNet.

Evaluating the performance of a well-trained GNN model on real-world graphs is a pivotal step for reliable GNN online deployment and serving. Due to a lack of test node labels and unknown potential training-test graph data distribution shifts, conventional model evaluation encounters limitations in calculating performance metrics (e.g., test error) and measuring graph data-level discrepancies, particularly when the training graph used for developing GNNs remains unobserved during test time. In this paper, we study a new research problem, online GNN evaluation, which aims to provide valuable insights into the well-trained GNNs's ability to effectively generalize to real-world unlabeled graphs under the test-time graph distribution shifts. Concretely, we develop an effective learning behavior discrepancy score, dubbed LeBeD, to estimate the test-time generalization errors of well-trained GNN models. Through a novel GNN re-training strategy with a parameter-free optimality criterion, the proposed LeBeD comprehensively integrates learning behavior discrepancies from both node prediction and structure reconstruction perspectives. This enables the effective evaluation of the well-trained GNNs' ability to capture test node semantics and structural representations, making it an expressive metric for estimating the generalization error in online GNN evaluation. Extensive experiments on real-world test graphs under diverse graph distribution shifts could verify the effectiveness of the proposed method, revealing its strong correlation with ground-truth test errors on various well-trained GNN models.

Large Language Models (LLMs) and Large Multimodal Models (LMMs) exhibit impressive problem-solving skills in many tasks and domains, but their ability in mathematical reasoning in visual contexts has not been systematically studied. To bridge this gap, we present MathVista, a benchmark designed to combine challenges from diverse mathematical and visual tasks. It consists of 6,141 examples, derived from 28 existing multimodal datasets involving mathematics and 3 newly created datasets (i.e., IQTest, FunctionQA, and PaperQA). Completing these tasks requires fine-grained, deep visual understanding and compositional reasoning, which all state-of-the-art foundation models find challenging. With MathVista, we have conducted a comprehensive, quantitative evaluation of 12 prominent foundation models. The best-performing GPT-4V model achieves an overall accuracy of 49.9%, substantially outperforming Bard, the second-best performer, by 15.1%. Our in-depth analysis reveals that the superiority of GPT-4V is mainly attributed to its enhanced visual perception and mathematical reasoning. However, GPT-4V still falls short of human performance by 10.4%, as it often struggles to understand complex figures and perform rigorous reasoning. This significant gap underscores the critical role that MathVista will play in the development of general-purpose AI agents capable of tackling mathematically intensive and visually rich real-world tasks. We further explore the new ability of self-verification, the application of self-consistency, and the interactive chatbot capabilities of GPT-4V, highlighting its promising potential for future research. The project is available at https://mathvista.github.io/.

The reasoning capabilities of LLM (Large Language Model) are widely acknowledged in recent research, inspiring studies on tool learning and autonomous agents. LLM serves as the ``brain'' of the agent, orchestrating multiple tools for collaborative multi-step task solving. Unlike methods invoking tools like calculators or weather APIs for straightforward tasks, multi-modal agents excel by integrating diverse AI models for complex challenges. However, current multi-modal agents neglect the significance of model selection: they primarily focus on the planning and execution phases, and will only invoke predefined task-specific models for each subtask, making the execution fragile. Meanwhile, other traditional model selection methods are either incompatible with or suboptimal for the multi-modal agent scenarios, due to ignorance of dependencies among subtasks arising by multi-step reasoning. To this end, we identify the key challenges therein and propose the $\textbf{\textit{M}}^\textbf{\textit{3}}$ framework as a plug-in with negligible runtime overhead at test-time. This framework improves model selection and bolsters the robustness of multi-modal agents in multi-step reasoning. In the absence of suitable benchmarks, we create MS-GQA, a new dataset specifically designed to investigate the model selection challenge in multi-modal agents. Our experiments reveal that our framework enables dynamic model selection, considering both user inputs and subtask dependencies, thereby robustifying the overall reasoning process. Our code and benchmark: https://github.com/LINs-lab/M3.