GenAI4ELab/papercli-papers huggingface dataset:
Training-free Multi-objective Diffusion Model for 3D Molecule Generation
Authors: Xu Han; Caihua Shan; Yifei Shen; Can Xu; Han Yang; Xiang Li; Dongsheng Li
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Searching for novel and diverse molecular candidates is a critical undertaking in drug and material discovery. Existing approaches have successfully adapted the diffusion model, the most effective generative model in image generation, to create 1D SMILES strings, 2D chemical graphs, or 3D molecular conformers. However, these methods are not efficient and flexible enough to generate 3D molecules with multiple desired properties, as they require additional training for the models for each new property or even a new combination of existing properties. Moreover, some properties may potentially conflict, making it impossible to find a molecule that satisfies all of them simultaneously. To address these challenges, we present a training-free conditional 3D molecular generation algorithm based on off-the-shelf unconditional diffusion models and property prediction models. The key techniques include modeling the loss of property prediction models as energy functions, considering the property relation between multiple conditions as a probabilistic graph, and developing a stable posterior estimation for computing the conditional score function. We conducted experiments on both single-objective and multi-objective 3D molecule generation, focusing on quantum properties, and compared our approach with the trained or fine-tuned diffusion models. Our proposed model achieves superior performance in generating molecules that meet the conditions, without any additional training cost.
Phenomenal Yet Puzzling: Testing Inductive Reasoning Capabilities of Language Models with Hypothesis Refinement
Authors: Linlu Qiu; Liwei Jiang; Ximing Lu; Melanie Sclar; Valentina Pyatkin; Chandra Bhagavatula; Bailin Wang; Yoon Kim; Yejin Choi; Nouha Dziri; Xiang Ren
Venue: ICLR 2024 (ICLR 2024 oral)

Abstract: The ability to derive underlying principles from a handful of observations and then generalize to novel situations---known as inductive reasoning---is central to human intelligence. Prior work suggests that language models (LMs) often fall short on inductive reasoning, despite achieving impressive success on research benchmarks. In this work, we conduct a systematic study of the inductive reasoning capabilities of LMs through $\textit{iterative hypothesis refinement}$, a technique that more closely mirrors the human inductive process than standard input-output prompting. Iterative hypothesis refinement employs a three-step process: proposing, selecting, and refining hypotheses in the form of textual rules. By examining the intermediate rules, we observe that LMs are phenomenal $\textit{hypothesis proposers}$ (i.e., generating candidate rules), and when coupled with a (task-specific) symbolic interpreter that is able to systematically filter the proposed set of rules, this hybrid approach achieves strong results across inductive reasoning benchmarks that require inducing causal relations, language-like instructions, and symbolic concepts. However, they also behave as puzzling $\textit{inductive reasoners}$, showing notable performance gaps between rule induction (i.e., identifying plausible rules) and rule application (i.e., applying proposed rules to instances), suggesting that LMs are proposing hypotheses without being able to actually apply the rules. Through empirical and human analyses, we further reveal several discrepancies between the inductive reasoning processes of LMs and humans, shedding light on both the potentials and limitations of using LMs in inductive reasoning tasks.
Neuro-Inspired Information-Theoretic Hierarchical Perception for Multimodal Learning
Authors: Xiongye Xiao; Gengshuo Liu; Gaurav Gupta; Defu Cao; Shixuan Li; Yaxing Li; Tianqing Fang; Mingxi Cheng; Paul Bogdan
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Integrating and processing information from various sources or modalities are critical for obtaining a comprehensive and accurate perception of the real world in autonomous systems and cyber-physical systems. Drawing inspiration from neuroscience, we develop the Information-Theoretic Hierarchical Perception (ITHP) model, which utilizes the concept of information bottleneck. Different from most traditional fusion models that incorporate all modalities identically in neural networks, our model designates a prime modality and regards the remaining modalities as detectors in the information pathway, serving to distill the flow of information. Our proposed perception model focuses on constructing an effective and compact information flow by achieving a balance between the minimization of mutual information between the latent state and the input modal state, and the maximization of mutual information between the latent states and the remaining modal states. This approach leads to compact latent state representations that retain relevant information while minimizing redundancy, thereby substantially enhancing the performance of multimodal representation learning. Experimental evaluations on the MUStARD, CMU-MOSI, and CMU-MOSEI datasets demonstrate that our model consistently distills crucial information in multimodal learning scenarios, outperforming state-of-the-art benchmarks. Remarkably, on the CMU-MOSI dataset, ITHP surpasses human-level performance in the multimodal sentiment binary classification task across all evaluation metrics (i.e., Binary Accuracy, F1 Score, Mean Absolute Error, and Pearson Correlation).
Flag Aggregator: Scalable Distributed Training under Failures and Augmented Losses using Convex Optimization
Authors: Hamidreza Almasi; Harsh Mishra; Balajee Vamanan; Sathya N. Ravi
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Modern ML applications increasingly rely on complex deep learning models and large datasets. There has been an exponential growth in the amount of computation needed to train the largest models. Therefore, to scale computation and data, these models are inevitably trained in a distributed manner in clusters of nodes, and their updates are aggregated before being applied to the model. However, a distributed setup is prone to Byzantine failures of individual nodes, components, and software. With data augmentation added to these settings, there is a critical need for robust and efficient aggregation systems. We define the quality of workers as reconstruction ratios $\in (0,1]$, and formulate aggregation as a Maximum Likelihood Estimation procedure using Beta densities. We show that the Regularized form of log-likelihood wrt subspace can be approximately solved using iterative least squares solver, and provide convergence guarantees using recent Convex Optimization landscape results. Our empirical findings demonstrate that our approach significantly enhances the robustness of state-of-the-art Byzantine resilient aggregators. We evaluate our method in a distributed setup with a parameter server, and show simultaneous improvements in communication efficiency and accuracy across various tasks.
DataInf: Efficiently Estimating Data Influence in LoRA-tuned LLMs and Diffusion Models
Authors: Yongchan Kwon; Eric Wu; Kevin Wu; James Zou
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Quantifying the impact of training data points is crucial for understanding the outputs of machine learning models and for improving the transparency of the AI pipeline. The influence function is a principled and popular data attribution method, but its computational cost often makes it challenging to use. This issue becomes more pronounced in the setting of large language models and text-to-image models. In this work, we propose DataInf, an efficient influence approximation method that is practical for large-scale generative AI models. Leveraging an easy-to-compute closed-form expression, DataInf outperforms existing influence computation algorithms in terms of computational and memory efficiency. Our theoretical analysis shows that DataInf is particularly well-suited for parameter-efficient fine-tuning techniques such as LoRA. Through systematic empirical evaluations, we show that DataInf accurately approximates influence scores and is orders of magnitude faster than existing methods. In applications to RoBERTa-large, Llama-2-13B-chat, and stable-diffusion-v1.5 models, DataInf effectively identifies the most influential fine-tuning examples better than other approximate influence scores. Moreover, it can help to identify which data points are mislabeled.
Understanding Domain Generalization: A Noise Robustness Perspective
Authors: Rui Qiao; Bryan Kian Hsiang Low
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Despite the rapid development of machine learning algorithms for domain generalization (DG), there is no clear empirical evidence that the existing DG algorithms outperform the classic empirical risk minimization (ERM) across standard benchmarks. To better understand this phenomenon, we investigate whether there are benefits of DG algorithms over ERM through the lens of label noise.
Specifically, our finite-sample analysis reveals that label noise exacerbates the effect of spurious correlations for ERM, undermining generalization. 
Conversely, we illustrate that DG algorithms exhibit implicit label-noise robustness during finite-sample training even when spurious correlation is present.
Such desirable property helps mitigate spurious correlations and improve generalization in synthetic experiments. 
However, additional comprehensive experiments on real-world benchmark datasets indicate that label-noise robustness does not necessarily translate to better performance compared to ERM. 
We conjecture that the failure mode of ERM arising from spurious correlations may be less pronounced in practice. Our code is available at https://github.com/qiaoruiyt/NoiseRobustDG
Non-negative Contrastive Learning
Authors: Yifei Wang; Qi Zhang; Yaoyu Guo; Yisen Wang
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Deep representations have shown promising performance when transferred to downstream tasks in a black-box manner. Yet, their inherent lack of interpretability remains a significant challenge, as these features are often opaque to human understanding. In this paper, we propose Non-negative Contrastive Learning (NCL), a renaissance of Non-negative Matrix Factorization (NMF) aimed at deriving interpretable features. The power of NCL lies in its enforcement of non-negativity constraints on features, reminiscent of NMF's capability to extract features that align closely with sample clusters. NCL not only aligns mathematically well with an NMF objective but also preserves NMF's interpretability attributes, resulting in a more sparse and disentangled representation compared to standard contrastive learning (CL). Theoretically, we establish guarantees on the identifiability and downstream generalization of NCL. Empirically, we show that these advantages enable NCL to outperform CL significantly on feature disentanglement, feature selection, as well as downstream classification tasks. At last, we show that NCL can be easily extended to other learning scenarios and benefit supervised learning as well. Code is available at https://github.com/PKU-ML/non_neg.
Image Clustering Conditioned on Text Criteria
Authors: Sehyun Kwon; Jaeseung Park; Minkyu Kim; Jaewoong Cho; Ernest K. Ryu; Kangwook Lee
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Classical clustering methods do not provide users with direct control of the clustering results, and the clustering results may not be consistent with the relevant criterion that a user has in mind. In this work, we present a new methodology for performing image clustering based on user-specified criteria in the form of text by leveraging modern Vision-Language Models and Large Language Models. We call our method Image Clustering Conditioned on Text Criteria (IC$|$TC), and it represents a different paradigm of image clustering. IC$|$TC requires a minimal and practical degree of human intervention and grants the user significant control over the clustering results in return. Our experiments show that IC$|$TC can effectively cluster images with various criteria, such as human action, physical location, or the person's mood, significantly outperforming baselines.
Correlated Noise Provably Beats Independent Noise for Differentially Private Learning
Authors: Christopher A. Choquette-Choo; Krishnamurthy Dj Dvijotham; Krishna Pillutla; Arun Ganesh; Thomas Steinke; Abhradeep Guha Thakurta
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Differentially private learning algorithms inject noise into the learning process. While the most common private learning algorithm, DP-SGD, adds independent Gaussian noise in each iteration, recent work on matrix factorization mechanisms has shown empirically that introducing correlations in the noise can greatly improve their utility. We characterize the asymptotic learning utility for any choice of the correlation function, giving precise analytical bounds for linear regression and as the solution to a convex program for general convex functions. We show, using these bounds, how correlated noise provably improves upon vanilla DP-SGD as a function of problem parameters such as the effective dimension and condition number. Moreover, our analytical expression for the near-optimal correlation function circumvents the cubic complexity of the semi-definite program used to optimize the noise correlation matrix in previous work. We validate these theoretical results with experiments on private deep learning. Our work matches or outperforms prior work while being efficient both in terms of computation and memory.
Unmasking and Improving Data Credibility: A Study with Datasets for Training Harmless Language Models
Authors: Zhaowei Zhu; Jialu Wang; Hao Cheng; Yang Liu
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Language models have shown promise in various tasks but can be affected by undesired data during training, fine-tuning, or alignment. For example, if some unsafe conversations are wrongly annotated as safe ones, the model fine-tuned on these samples may be harmful. Therefore, the correctness of annotations, i.e., the credibility of the dataset, is important. This study focuses on the credibility of real-world datasets, including the popular benchmarks Jigsaw Civil Comments, Anthropic Harmless & Red Team, PKU BeaverTails & SafeRLHF, that can be used for training a harmless language model. Given the cost and difficulty of cleaning these datasets by humans, we introduce a systematic framework for evaluating the credibility of datasets, identifying label errors, and evaluating the influence of noisy labels in the curated language data, specifically focusing on unsafe comments and conversation classification. With the framework, we find and fix an average of **6.16\%** label errors in **11** datasets constructed from the above benchmarks. The data credibility and downstream learning performance can be remarkably improved by directly fixing label errors, indicating the significance of cleaning existing real-world datasets. Code is available at [https://github.com/Docta-ai/docta](https://github.com/Docta-ai/docta).
Understanding Expressivity of GNN in Rule Learning
Authors: Haiquan Qiu; Yongqi Zhang; Yong Li; quanming yao
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Rule learning is critical to improving knowledge graph (KG) reasoning due to their ability to provide logical and interpretable explanations. Recently, Graph Neural Networks (GNNs) with tail entity scoring achieve the state-of-the-art performance on KG reasoning. However, the theoretical understandings for these GNNs are either lacking or focusing on single-relational graphs, leaving what the kind of rules these GNNs can learn an open problem. We propose to fill the above gap in this paper. Specifically, GNNs with tail entity scoring are unified into a common framework. Then, we analyze their expressivity by formally describing the rule structures they can learn and theoretically demonstrating their superiority. These results further inspire us to propose a novel labeling strategy to learn more rules in KG reasoning. Experimental results are consistent with our theoretical findings and verify the effectiveness of our proposed method. The code is publicly available at https://github.com/LARS-research/Rule-learning-expressivity.
COLLIE: Systematic Construction of Constrained Text Generation Tasks
Authors: Shunyu Yao; Howard Chen; Austin W. Hanjie; Runzhe Yang; Karthik R Narasimhan
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Text generation under constraints have seen increasing interests in natural language processing, especially with the rapidly improving capabilities of large language models. However, existing benchmarks for constrained generation usually focus on fixed constraint types (e.g. generate a sentence containing certain words) that have proved to be easy for state-of-the-art models like GPT-4. We present COLLIE, a grammar-based framework that allows the specification of rich, compositional constraints with diverse generation levels (word, sentence, paragraph, passage) and modeling challenges (e.g. language understanding, logical reasoning, counting, semantic planning). We also develop tools for automatic extraction of task instances given a constraint structure and a raw text corpus. Using COLLIE, we compile the COLLIE-v1 dataset with 1,132 instances comprising 13 constraint structures. We perform systematic experiments across five state-of-the-art instruction-tuned language models and analyze their performances to reveal shortcomings. COLLIE is designed to be extensible and lightweight, and we hope the community finds it useful to develop more complex constraints and evaluations in the future.
GENOME: Generative Neuro-Symbolic Visual Reasoning by Growing and Reusing Modules
Authors: Zhenfang Chen; Rui Sun; Wenjun Liu; Yining Hong; Chuang Gan
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: 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.
Vanishing Gradients in Reinforcement Finetuning of Language Models
Authors: Noam Razin; Hattie Zhou; Omid Saremi; Vimal Thilak; Arwen Bradley; Preetum Nakkiran; Joshua M. Susskind; Etai Littwin
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Pretrained language models are commonly aligned with human preferences and downstream tasks via reinforcement finetuning (RFT), which refers to maximizing a (possibly learned) reward function using policy gradient algorithms. This work identifies a fundamental optimization obstacle in RFT: we prove that the expected gradient for an input vanishes when its reward standard deviation under the model is small, even if the expected reward is far from optimal. Through experiments on an RFT benchmark and controlled environments, as well as a theoretical analysis, we then demonstrate that vanishing gradients due to small reward standard deviation are prevalent and detrimental, leading to extremely slow reward maximization. Lastly, we explore ways to overcome vanishing gradients in RFT. We find the common practice of an initial supervised finetuning (SFT) phase to be the most promising candidate, which sheds light on its importance in an RFT pipeline. Moreover, we show that a relatively small number of SFT optimization steps on as few as 1% of the input samples can suffice, indicating that the initial SFT phase need not be expensive in terms of compute and data labeling efforts. Overall, our results emphasize that being mindful for inputs whose expected gradient vanishes, as measured by the reward standard deviation, is crucial for successful execution of RFT.
Grounding Language Plans in Demonstrations Through Counterfactual Perturbations
Authors: Yanwei Wang; Tsun-Hsuan Wang; Jiayuan Mao; Michael Hagenow; Julie Shah
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: Grounding the common-sense reasoning of Large Language Models in physical domains remains a pivotal yet unsolved problem for embodied AI. Whereas prior works have focused on leveraging LLMs directly for planning in symbolic spaces, this work uses LLMs to guide the search of task structures and constraints implicit in multi-step demonstrations. Specifically, we borrow from manipulation planning literature the concept of mode families, which group robot configurations by specific motion constraints, to serve as an abstraction layer between the high-level language representations of an LLM and the low-level physical trajectories of a robot. By replaying a few human demonstrations with synthetic perturbations, we generate coverage over the demonstrations' state space with additional successful executions as well as counterfactuals that fail the task. Our explanation-based learning framework trains an end-to-end differentiable neural network to predict successful trajectories from failures and as a by-product learns classifiers that ground low-level states and images in mode families without dense labeling. The learned grounding classifiers can further be used to translate language plans into reactive policies in the physical domain in an interpretable manner. We show our approach improves the interpretability and reactivity of imitation learning through 2D navigation and simulated and real robot manipulation tasks. Website: https://yanweiw.github.io/glide/