ICML 2024 论文列表

Current literature, aiming to surpass the "Chain-of-Thought" approach, often resorts to external modi operandi involving halting, modifying, and then resuming the generation process to boost Large Language Models' (LLMs) reasoning capacities. Due to their *myopic perspective*, they escalate the number of query requests, leading to increased costs, memory, and computational overheads. Addressing this, we propose the *Algorithm of Thoughts*---a novel strategy that propels LLMs through algorithmic reasoning pathways. By employing algorithmic examples fully in-context, this overarching view of the whole process exploits the innate recurrence dynamics of LLMs, expanding their idea exploration with merely one or a few queries. Our technique outperforms earlier single-query methods and even more recent multi-query strategies that employ an extensive tree search algorithms while using significantly fewer tokens. Intriguingly, our results suggest that instructing an LLM using an algorithm can lead to performance surpassing that of the algorithm itself, hinting at LLM's inherent ability to weave its intuition into optimized searches. We probe into the underpinnings of our method's efficacy and its nuances in application. The code and related content can be found in: https://algorithm-of-thoughts.github.io

Diffusion-based generative models have been successfully employed to create proteins with novel structures and functions. However, the construction of such models typically depends on large, pre-trained structure prediction networks, like RFdiffusion. In contrast, alternative models that are trained from scratch, such as FrameDiff, still fall short in performance. In this context, we introduce Proteus, an innovative deep diffusion network that incorporates graph-based triangle methods and a multi-track interaction network, eliminating the dependency on structure prediction pre-training with superior efficiency. We have validated our model's performance on de novo protein backbone generation through comprehensive in silico evaluations and experimental characterizations, which demonstrate a remarkable success rate. These promising results underscore Proteus's ability to generate highly designable protein backbones efficiently. This capability, achieved without reliance on pre-training techniques, has the potential to significantly advance the field of protein design.

The _distributional simplicity bias_ (DSB) posits that neural networks learn low-order moments of the data distribution first, before moving on to higher-order correlations. In this work, we present compelling new evidence for the DSB by showing that networks automatically learn to perform well on maximum-entropy distributions whose low-order statistics match those of the training set early in training, then lose this ability later. We also extend the DSB to discrete domains by proving an equivalence between token $n$-gram frequencies and the moments of embedding vectors, and by finding empirical evidence for the bias in LLMs. Finally we use optimal transport methods to surgically edit the low-order statistics of one class to match those of another, and show that early-training networks treat the edited samples as if they were drawn from the target class. Code is available at https://github.com/EleutherAI/features-across-time.

We present a novel way to predict molecular conformers through a simple formulation that sidesteps many of the heuristics of prior works and achieves state of the art results by using the advantages of scale. By training a diffusion generative model directly on 3D atomic positions without making assumptions about the explicit structure of molecules (e.g. modeling torsional angles) we are able to radically simplify structure learning, and make it trivial to scale up the model sizes. This model, called Molecular Conformer Fields (MCF), works by parameterizing conformer structures as functions that map elements from a molecular graph directly to their 3D location in space. This formulation allows us to boil down the essence of structure prediction to learning a distribution over functions. Experimental results show that scaling up the model capacity leads to large gains in generalization performance without enforcing inductive biases like rotational equivariance. MCF represents an advance in extending diffusion models to handle complex scientific problems in a conceptually simple, scalable and effective manner.

Recent advancements in data-driven approaches, such as Neural Operator (NO), have demonstrated their effectiveness in reducing the solving time of Partial Differential Equations (PDEs). However, one major challenge faced by these approaches is the requirement for a large amount of high-precision training data, which needs significant computational costs during the generation process. To address this challenge, we propose a novel PDE dataset generation algorithm, namely **Diff**erential **O**perator **A**ction in **S**olution space (**DiffOAS**), which speeds up the data generation process and enhances the precision of the generated data simultaneously. Specifically, DiffOAS obtains a few basic PDE solutions and then combines them to get solutions. It applies differential operators on these solutions, a process we call 'operator action', to efficiently generate precise PDE data points. Theoretical analysis shows that the time complexity of DiffOAS method is one order lower than the existing generation method. Experimental results show that DiffOAS accelerates the generation of large-scale datasets with 10,000 instances by 300 times. Even with just 5% of the generation time, NO trained on the data generated by DiffOAS exhibits comparable performance to that using the existing generation method, which highlights the efficiency of DiffOAS.

While large language models (LLMs) are increasingly being used for program synthesis, they lack the global view needed to develop useful abstractions; they generally predict programs one at a time, often repeating the same functionality. Generating redundant code from scratch is both inefficient and error-prone. To address this, we propose Refactoring for Generalizable Abstraction Learning (ReGAL), a gradient-free method for learning a library of reusable functions via code refactorization, i.e., restructuring code without changing its execution output. ReGAL learns from a small set of existing programs, iteratively verifying and refining its abstractions via execution. We find that the shared function libraries discovered by ReGAL make programs easier to predict across diverse domains. On five datasets – LOGO graphics generation, Date reasoning, TextCraft (a Minecraft-based text-game) MATH, and TabMWP – both open-source and proprietary LLMs improve in accuracy when predicting programs with REGAL functions. For CodeLlama-13B, REGAL results in absolute accuracy increases of 11.5% on LOGO, 26.1% on date understanding, and 8.1% on TextCraft, out-performing GPT-3.5 in two of three domains. Our analysis reveals REGAL’s abstractions encapsulate frequently-used subroutines as well as environment dynamics.

Diffusion models create data from noise by inverting the forward paths of data towards noise and have emerged as a powerful generative modeling technique for high-dimensional, perceptual data such as images and videos. Rectified flow is a recent generative model formulation that connects data and noise in a straight line. Despite its better theoretical properties and conceptual simplicity, it is not yet decisively established as standard practice. In this work, we improve existing noise sampling techniques for training rectified flow models by biasing them towards perceptually relevant scales. Through a large-scale study, we demonstrate the superior performance of this approach compared to established diffusion formulations for high-resolution text-to-image synthesis. Additionally, we present a novel transformer-based architecture for text-to-image generation that uses separate weights for the two modalities and enables a bidirectional flow of information between image and text tokens, improving text comprehension, typography, and human preference ratings. We demonstrate that this architecture follows predictable scaling trends and correlates lower validation loss to improved text-to-image synthesis as measured by various metrics and human evaluations. Our largest models outperform state-of-the-art models. Stability AI is considering making experimental data, code, and model weights publicly available.

Despite the impressive capabilities of large language models (LLMs) across diverse applications, they still suffer from trustworthiness issues, such as hallucinations and misalignments. Retrieval-augmented language models (RAG) have been proposed to enhance the credibility of generations by grounding external knowledge, but the theoretical understandings of their generation risks remains unexplored. In this paper, we answer: 1) whether RAG can indeed lead to low generation risks, 2) how to provide provable guarantees on the generation risks of RAG and vanilla LLMs, and 3) what sufficient conditions enable RAG models to reduce generation risks. We propose C-RAG, the first framework to certify generation risks for RAG models. Specifically, we provide conformal risk analysis for RAG models and certify an upper confidence bound of generation risks, which we refer to as conformal generation risk. We also provide theoretical guarantees on conformal generation risks for general bounded risk functions under test distribution shifts. We prove that RAG achieves a lower conformal generation risk than that of a single LLM when the quality of the retrieval model and transformer is non-trivial. Our intensive empirical results demonstrate the soundness and tightness of our conformal generation risk guarantees across four widely-used NLP datasets on four state-of-the-art retrieval models.

Post-training quantization (PTQ) has emerged as a promising technique to reduce the cost of large language models (LLMs). Specifically, PTQ can effectively mitigate memory consumption and reduce computational overhead in LLMs. To meet the requirements of both high efficiency and performance across diverse scenarios, a comprehensive evaluation of quantized LLMs is essential to guide the selection of quantization methods. This paper presents a thorough evaluation of these factors by evaluating the effect of PTQ on Weight, Activation, and KV Cache on 11 model families, including OPT, LLaMA2, Falcon, Bloomz, Mistral, ChatGLM, Vicuna, LongChat, StableLM, Gemma, and Mamba, with parameters ranging from 125M to 180B. The evaluation encompasses five types of tasks: basic NLP, emergent ability, trustworthiness, dialogue, and long-context tasks. Moreover, we also evaluate the state-of-the-art (SOTA) quantization methods to demonstrate their applicability. Based on the extensive experiments, we systematically summarize the effect of quantization, provide recommendations to apply quantization techniques, and point out future directions. The code can be found in https://github.com/thu-nics/qllm-eval.

Model quantization is a compression technique that converts a full-precision model to a more compact low-precision version for better storage. Despite the great success of quantization, recent studies revealed the feasibility of malicious exploiting model quantization via implanting quantization-conditioned backdoors (QCBs). These special backdoors remain dormant in full-precision models but are exposed upon quantization. Unfortunately, existing defenses have limited effects on mitigating QCBs. In this paper, we conduct an in-depth analysis of QCBs. We reveal an intriguing characteristic of QCBs, where activation of backdoor-related neurons on even benign samples enjoy a distribution drift after quantization, although this drift is more significant on poisoned samples. Motivated by this finding, we propose to purify the backdoor-exposed quantized model by aligning its layer-wise activation with its full-precision version. To further exploit the more pronounced activation drifts on poisoned samples, we design an additional module to layer-wisely approximate poisoned activation distribution based on batch normalization statistics of the full-precision model. Extensive experiments are conducted, verifying the effectiveness of our defense. Our code is publicly available.

Speculative decoding is a pivotal technique to accelerate the inference of large language models (LLMs) by employing a smaller draft model to predict the target model's outputs. However, its efficacy can be limited due to the low predictive accuracy of the draft model, particularly when faced with diverse text inputs and a significant capability gap between the draft and target models. We introduce online speculative decoding to address this challenge. The main idea is to continuously update the (multiple) draft model(s) on observed user query data. Adapting to query distribution mitigates the shifts between the training distribution of the draft model and the query distribution, enabling the draft model to more accurately predict the target model's outputs. We develop a prototype of online speculative decoding based on knowledge distillation and evaluate it using both synthetic and real query data. The results show a substantial increase in the token acceptance rate by 0.1 to 0.65, bringing 1.42x to 2.17x latency reduction. Our code is available at https://github.com/LiuXiaoxuanPKU/OSD.

Meta-learning has emerged as a powerful approach to train neural networks to learn new tasks quickly from limited data by pre-training them on a broad set of tasks. But, what are the limits of meta-learning? In this work, we explore the potential of amortizing the most powerful universal predictor, namely Solomonoff Induction (SI), into neural networks via leveraging (memory-based) meta-learning to its limits. We use Universal Turing Machines (UTMs) to generate training data used to expose networks to a broad range of patterns. We provide theoretical analysis of the UTM data generation processes and meta-training protocols. We conduct comprehensive experiments with neural architectures (e.g. LSTMs, Transformers) and algorithmic data generators of varying complexity and universality. Our results suggest that UTM data is a valuable resource for meta-learning, and that it can be used to train neural networks capable of learning universal prediction strategies.

A fundamental skill among human developers is the ability to understand and reason about program execution. As an example, a programmer can mentally simulate code execution in natural language to debug and repair code (aka. rubber duck debugging). However, large language models (LLMs) of code are typically trained on the surface textual form of programs, thus may lack a semantic understanding of how programs execute at run-time. To address this issue, we propose NExT, a method to teach LLMs to inspect the execution traces of programs (variable states of executed lines) and reason about their run-time behavior through chain-of-thought (CoT) rationales. Specifically, NExT uses self-training to bootstrap a synthetic training set of execution-aware rationales that lead to correct task solutions (e.g., fixed programs) without laborious manual annotation. Experiments on program repair tasks based on MBPP and HumanEval demonstrate that NExT improves the fix rate of a PaLM 2 model, by 26.1% and 10.3% absolute, respectively, with significantly improved rationale quality as verified by automated metrics and human raters. Our model can also generalize to scenarios where program traces are absent at test-time.

Recent advancements in automatic 3D avatar generation guided by text have made significant progress. However, existing methods have limitations such as oversaturation and low-quality output. To address these challenges, we propose X-Oscar, a progressive framework for generating high-quality animatable avatars from text prompts. It follows a sequential "Geometry→Texture→Animation" paradigm, simplifying optimization through step-by-step generation. To tackle oversaturation, we introduce Adaptive Variational Parameter (AVP), representing avatars as an adaptive distribution during training. Additionally, we present Avatar-aware Score Distillation Sampling (ASDS), a novel technique that incorporates avatar-aware noise into rendered images for improved generation quality during optimization. Extensive evaluations confirm the superiority of X-Oscar over existing text-to-3D and text-to-avatar approaches. Our anonymous project page: https://anonymous1440.github.io/.

Large Language Models' success in text generation has also made them better at code generation and coding tasks. While a lot of work has demonstrated their remarkable performance on tasks such as code completion and editing, it is still unclear as to why. We help bridge this gap by exploring to what degree auto-regressive models understand the logical constructs of the underlying programs. We propose Counterfactual Analysis for Programming Concept Predicates (CACP) as a counterfactual testing framework to evaluate whether Large Code Models understand programming concepts. With only black-box access to the model, we use CACP to evaluate ten popular Large Code Models for four different programming concepts. Our findings suggest that current models lack understanding of concepts such as data flow and control flow.

We propose Unsupervised Episode Generation method called **Neighbors as Queries (NaQ)** to solve the Few-Shot Node-Classification (FSNC) task by *unsupervised Graph Meta-learning*. Doing so enables full utilization of the information of all nodes in a graph, which is not possible in current supervised meta-learning methods for FSNC due to the label-scarcity problem. In addition, unlike unsupervised Graph Contrastive Learning (GCL) methods that overlook the downstream task to be solved at the training phase resulting in vulnerability to class imbalance of a graph, we adopt the episodic learning framework that allows the model to be aware of the downstream task format, i.e., FSNC. The proposed NaQ is a simple but effective *unsupervised* episode generation method that randomly samples nodes from a graph to make a support set, followed by similarity-based sampling of nodes to make the corresponding query set. Since NaQ is *model-agnostic*, any existing supervised graph meta-learning methods can be trained in an unsupervised manner, while not sacrificing much of their performance or sometimes even improving them. Extensive experimental results demonstrate the effectiveness of our proposed unsupervised episode generation method for graph meta-learning towards the FSNC task. Our code is available at: https://github.com/JhngJng/NaQ-PyTorch.

We present evidence that language models (LMs) of code can learn to represent the formal semantics of programs, despite being trained only to perform next-token prediction. Specifically, we train a Transformer model on a synthetic corpus of programs written in a domain-specific language for navigating 2D grid world environments. Each program in the corpus is preceded by a (partial) specification in the form of several input-output grid world states. Despite providing no further inductive biases, we find that a probing classifier is able to extract increasingly accurate representations of the *unobserved, intermediate* grid world states from the LM hidden states over the course of training, suggesting the LM acquires an emergent ability to *interpret* programs in the formal sense. We also develop a novel interventional baseline that enables us to disambiguate what is represented by the LM as opposed to learned by the probe. We anticipate that this technique may be generally applicable to a broad range of *semantic* probing experiments. In summary, this paper does not propose any new techniques for training LMs of code, but develops an experimental framework for and provides insights into the acquisition and representation of formal semantics in statistical models of code.

Developing an effective molecular generation framework even with a limited number of molecules is often important for its practical deployment, e.g., drug discovery, since acquiring task-related molecular data requires expensive and time-consuming experimental costs. To tackle this issue, we introduce Hierarchical Textual Inversion for Molecular Generation (HI-Mol), a novel data-efficient molecular generation method. HI-Mol is inspired by the importance of hierarchical information, e.g., both coarse- and fine-grained features, in understanding the molecule distribution. We propose to use multi-level embeddings to reflect such hierarchical features based on the adoption of the recent textual inversion technique in the visual domain, which achieves data-efficient image generation. Compared to the conventional textual inversion method in the image domain using a single-level token embedding, our multi-level token embeddings allow the model to effectively learn the underlying low-shot molecule distribution. We then generate molecules based on the interpolation of the multi-level token embeddings. Extensive experiments demonstrate the superiority of HI-Mol with notable data-efficiency. For instance, on QM9, HI-Mol outperforms the prior state-of-the-art method with 50x less training data. We also show the effectiveness of molecules generated by HI-Mol in low-shot molecular property prediction. Code is available at https://github.com/Seojin-Kim/HI-Mol.

In this paper, we propose a novel approach called DIffusion-guided DIversity (DIDI) for offline behavioral generation. The goal of DIDI is to learn a diverse set of skills from a mixture of label-free offline data. We achieve this by leveraging diffusion probabilistic models as priors to guide the learning process and regularize the policy. By optimizing a joint objective that incorporates diversity and diffusion-guided regularization, we encourage the emergence of diverse behaviors while maintaining the similarity to the offline data. Experimental results in four decision-making domains (Push, Kitchen, Humanoid, and D4RL tasks) show that DIDI is effective in discovering diverse and discriminative skills. We also introduce skill stitching and skill interpolation, which highlight the generalist nature of the learned skill space. Further, by incorporating an extrinsic reward function, DIDI enables reward-guided behavior generation, facilitating the learning of diverse and optimal behaviors from sub-optimal data.