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Applications · Everything Else

Maciej Mikuła, Szymon Tworkowski, Szymon Antoniak, Bartosz Piotrowski, Qiaochu Jiang, Jin Zhou, Christian Szegedy, Łukasz Kuciński, Piotr Miłoś, Yuhuai Wu

This paper presents a novel approach to premise selection, a crucial reasoning task in automated theorem proving. Traditionally, symbolic methods that rely on extensive domain knowledge and engineering effort are applied to this task. In contrast, this work demonstrates that contrastive training with the transformer architecture can achieve higher-quality retrieval of relevant premises, without the knowledge or feature engineering overhead. Our method, Magnushammer, outperforms the most advanced and widely used automation tool in interactive theorem proving called Sledgehammer. On the PISA and miniF2f benchmarks Magnushammer achieves $59.5\%$ (against $38.3\%$) and $34.0\%$ (against $20.9\%$) success rates, respectively. By combining Magnushammer with a language-model-based automated theorem prover, we further improve the state-of-the-art proof success rate from $57.0\%$ to $71.0\%$ on the PISA benchmark using $4$x fewer parameters. Moreover, we develop and open source a novel dataset for premise selection, containing textual representations of (proof state, relevant premise) pairs. To the best of our knowledge, this is the largest available premise selection dataset, and the first dataset of this kind for the Isabelle proof assistant.

Deep Learning · Sequential Models, Time series

YongKyung Oh, Dongyoung Lim, Sungil Kim

Irregular sampling intervals and missing values in real-world time series data present challenges for conventional methods that assume consistent intervals and complete data. Neural Ordinary Differential Equations (Neural ODEs) offer an alternative approach, utilizing neural networks combined with ODE solvers to learn continuous latent representations through parameterized vector fields. Neural Stochastic Differential Equations (Neural SDEs) extend Neural ODEs by incorporating a diffusion term, although this addition is not trivial, particularly when addressing irregular intervals and missing values. Consequently, careful design of drift and diffusion functions is crucial for maintaining stability and enhancing performance, while incautious choices can result in adverse properties such as the absence of strong solutions, stochastic destabilization, or unstable Euler discretizations, significantly affecting Neural SDEs' performance. In this study, we propose three stable classes of Neural SDEs: Langevin-type SDE, Linear Noise SDE, and Geometric SDE. Then, we rigorously demonstrate their robustness in maintaining excellent performance under distribution shift, while effectively preventing overfitting. To assess the effectiveness of our approach, we conduct extensive experiments on four benchmark datasets for interpolation, forecasting, and classification tasks, and analyze the robustness of our methods with 30 public datasets under different missing rates. Our results demonstrate the efficacy of the proposed method in handling real-world irregular time series data.

Deep Learning · Large Language Models

Zhoubo Li, Ningyu Zhang, Yunzhi Yao, Mengru Wang, Xi Chen, Huajun Chen

As the cost associated with fine-tuning Large Language Models (LLMs) continues to rise, recent research efforts have pivoted towards developing methodologies to edit implicit knowledge embedded within LLMs. Yet, there's still a dark cloud lingering overhead -- will knowledge editing trigger butterfly effect? since it is still unclear whether knowledge editing might introduce side effects that pose potential risks or not. This paper pioneers the investigation into the potential pitfalls associated with knowledge editing for LLMs. To achieve this, we introduce new benchmark datasets and propose innovative evaluation metrics. Our results underline two pivotal concerns: (1) Knowledge Conflict: Editing groups of facts that logically clash can magnify the inherent inconsistencies in LLMs—a facet neglected by previous methods. (2) Knowledge Distortion: Altering parameters with the aim of editing factual knowledge can irrevocably warp the innate knowledge structure of LLMs. Experimental results vividly demonstrate that knowledge editing might inadvertently cast a shadow of unintended consequences on LLMs, which warrant attention and efforts for future works. Code and data are available at https://github.com/zjunlp/PitfallsKnowledgeEditing.

Social Aspects · Accountability, Transparency and Interpretability

Songning Lai, Lijie Hu, Junxiao Wang, Laure Berti-Equille, Di Wang

The demand for transparency in healthcare and finance has led to interpretable machine learning (IML) models, notably the concept bottleneck models (CBMs), valued for their potential in performance and insights into deep neural networks. However, CBM's reliance on manually annotated data poses challenges. Label-free CBMs have emerged to address this, but they remain unstable, affecting their faithfulness as explanatory tools. To address this issue of inherent instability, we introduce a formal definition for an alternative concept called the Faithful Vision-Language Concept (FVLC) model. We present a methodology for constructing an FVLC that satisfies four critical properties. Our extensive experiments on four benchmark datasets using Label-free CBM model architectures demonstrate that our FVLC outperforms other baselines regarding stability against input and concept set perturbations. Our approach incurs minimal accuracy degradation compared to the vanilla CBM, making it a promising solution for reliable and faithful model interpretation.

Deep Learning · Robustness

HeeSun Bae, Seungjae Shin, Byeonghu Na, Il-chul Moon

For learning with noisy labels, the transition matrix, which explicitly models the relation between noisy label distribution and clean label distribution, has been utilized to achieve the statistical consistency of either the classifier or the risk. Previous researches have focused more on how to estimate this transition matrix well, rather than how to utilize it. We propose good utilization of the transition matrix is crucial and suggest a new utilization method based on resampling, coined RENT. Specifically, we first demonstrate current utilizations can have potential limitations for implementation. As an extension to Reweighting, we suggest the Dirichlet distribution-based per-sample Weight Sampling (DWS) framework, and compare reweighting and resampling under DWS framework. With the analyses from DWS, we propose RENT, a REsampling method with Noise Transition matrix. Empirically, RENT consistently outperforms existing transition matrix utilization methods, which includes reweighting, on various benchmark datasets. Our code is available at https://github.com/BaeHeeSun/RENT.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Shrinivas Ramasubramanian, Harsh Rangwani, Sho Takemori, Kunal Samanta, Yuhei Umeda, Venkatesh Babu Radhakrishnan

The rise in internet usage has led to the generation of massive amounts of data, resulting in the adoption of various supervised and semi-supervised machine learning algorithms, which can effectively utilize the colossal amount of data to train models. However, before deploying these models in the real world, these must be strictly evaluated on performance measures like worst-case recall and satisfy constraints such as fairness. We find that current state-of-the-art empirical techniques offer sub-optimal performance on these practical, non-decomposable performance objectives. On the other hand, the theoretical techniques necessitate training a new model from scratch for each performance objective. To bridge the gap, we propose SelMix, a selective mixup-based inexpensive fine-tuning technique for pre-trained models, to optimize for the desired objective. The core idea of our framework is to determine a sampling distribution to perform a mixup of features between samples from particular classes such that it optimizes the given objective. We comprehensively evaluate our technique against the existing empirical and theoretically principled methods on standard benchmark datasets for imbalanced classification. We find that proposed SelMix fine-tuning significantly improves the performance for various practical non-decomposable objectives across benchmarks.

Applications · Everything Else

Jianhao Shen, Ye Yuan, Srbuhi Mirzoyan, Ming Zhang, Chenguang Wang

We introduce a new challenge to test the STEM skills of neural models. The problems in the real world often require solutions, combining knowledge from STEM (science, technology, engineering, and math). Unlike existing datasets, our dataset requires the understanding of multimodal vision-language information of STEM. Our dataset features one of the largest and most comprehensive datasets for the challenge. It includes $448$ skills and $1,073,146$ questions spanning all STEM subjects. Compared to existing datasets that often focus on examining expert-level ability, our dataset includes fundamental skills and questions designed based on the K-12 curriculum. We also add state-of-the-art foundation models such as CLIP and GPT-3.5-Turbo to our benchmark. Results show that the recent model advances only help master a very limited number of lower grade-level skills ($2.5$% in the third grade) in our dataset. In fact, these models are still well below (averaging $54.7$%) the performance of elementary students, not to mention near expert-level performance. To understand and increase the performance on our dataset, we teach the models on a training split of our dataset.Even though we observe improved performance, the model performance remains relatively low compared to average elementary students. To solve STEM problems, we will need novel algorithmic innovations from the community.

Social Aspects · Privacy-preserving Statistics and Machine Learning

TIANYUAN ZOU, Zixuan GU, Yu He, Hideaki Takahashi, Yang Liu, Ya-Qin Zhang

Vertical Federated Learning (VFL) has emerged as a collaborative training paradigm that allows participants with different features of the same group of users to accomplish cooperative training without exposing their raw data or model parameters. VFL has gained significant attention for its research potential and real-world applications in recent years, but still faces substantial challenges, such as in defending various kinds of data inference and backdoor attacks. Moreover, most of existing VFL projects are industry-facing and not easily used for keeping track of the current research progress. To address this need, we present an extensible and lightweight VFL framework VFLAIR (available at https://github.com/FLAIR-THU/VFLAIR), which supports VFL training with a variety of models, datasets and protocols, along with standardized modules for comprehensive evaluations of attacks and defense strategies. We also benchmark $11$ attacks and $8$ defenses performance under different communication and model partition settings and draw concrete insights and recommendations on the choice of defense strategies for different practical VFL deployment scenarios.

Deep Learning · Large Language Models

Zhiqing Sun, Yikang Shen, Hongxin Zhang, Qinhong Zhou, Zhenfang Chen, David Cox, Yiming Yang, Chuang Gan

Supervised Fine-Tuning (SFT) on response demonstrations combined with Reinforcement Learning from Human Feedback (RLHF) constitutes a powerful paradigm for aligning LLM-based AI agents. However, a significant limitation of such an approach is its dependency on high-quality human annotations, making its application to intricate tasks challenging due to difficulties in obtaining consistent response demonstrations and in-distribution response preferences. This paper presents a novel approach, namely SALMON, to align base language models with minimal human supervision, using only a small set of human-defined principles, yet achieving superior performance. Central to our approach is an instructable reward model. Trained on synthetic preference data, this model can generate reward scores based on arbitrary human-defined principles. By merely adjusting these principles during the RL training phase, we gain full control over the preferences with the instructable reward model, subsequently influencing the behavior of the RL-trained policy models, and reducing the reliance on the collection of online human preferences. Applying our method to the LLaMA-2-70b base language model, we developed an AI assistant named Dromedary-2. With only 6 exemplars for in-context learning and 31 human-defined principles, Dromedary-2 significantly surpasses the performance of several state-of-the-art AI systems, including LLaMA-2-Chat-70b, on various benchmark datasets. We have open-sourced the code and model weights to encourage further research into aligning LLM-based AI agents with enhanced supervision efficiency, improved controllability, and scalable oversight.

Applications · Language, Speech and Dialog

Longhui Yu, Weisen JIANG, Han Shi, Jincheng YU, Zhengying Liu, Yu Zhang, James Kwok, Zhenguo Li, Adrian Weller, Weiyang Liu

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.

Optimization

Prateek Chanda, Shrey Modi, Ganesh Ramakrishnan

In a distributed machine learning setting like Federated Learning where there are multiple clients involved which update their individual weights to a single central server, often training on the entire individual client's dataset for each client becomes cumbersome. To address this issue we propose CORESET-PFEDBAYES : a personalized coreset weighted federated learning setup where the training updates for each individual clients are forwarded to the central server based on only individual client coreset based representative data points instead of the entire client data. Through theoretical analysis we present how the average generalization error is minimax optimal up to logarithm bounds (upper bounded by $\mathcal{O}(n_k^{-\frac{2 \beta}{2 \beta+\boldsymbol{\Lambda}}} \log ^{2 \delta^{\prime}}(n_k))$) and lower bounds of $\mathcal{O}(n_k^{-\frac{2 \beta}{2 \beta+\boldsymbol{\Lambda}}})$, and how the overall generalization error on the data likelihood differs from a vanilla Federated Learning setup as a closed form function ${\boldsymbol{\Im}}(\boldsymbol{w}, n_k)$ of the coreset weights $\boldsymbol{w}$ and coreset sample size $n_k$. Our experiments on different benchmark datasets based on a variety of recent personalized federated learning architectures show significant gains as compared to random sampling on the training data followed by federated learning, thereby indicating how intelligently selecting such training samples can help in performance. Additionally, through experiments on medical datasets our proposed method showcases some gains as compared to other submodular optimization based approaches used for subset selection on client's data.

Reinforcement Learning · Batch/Offline

Prajjwal Bhargava, Rohan Chitnis, Alborz Geramifard, Shagun Sodhani, Amy Zhang

Offline reinforcement learning (RL) allows agents to learn effective, return-maximizing policies from a static dataset. Three popular algorithms for offline RL are Conservative Q-Learning (CQL), Behavior Cloning (BC), and Decision Transformer (DT), from the class of Q-Learning, Imitation Learning, and Sequence Modeling respectively. A key open question is: which algorithm is preferred under what conditions? We study this question empirically by exploring the performance of these algorithms across the commonly used D4RL and Robomimic benchmarks. We design targeted experiments to understand their behavior concerning data suboptimality, task complexity, and stochasticity. Our key findings are: (1) DT requires more data than CQL to learn competitive policies but is more robust; (2) DT is a substantially better choice than both CQL and BC in sparse-reward and low-quality data settings; (3) DT and BC are preferable as task horizon increases, or when data is obtained from human demonstrators; and (4) CQL excels in situations characterized by the combination of high stochasticity and low data quality. We also investigate architectural choices and scaling trends for DT on \textsc{atari} and D4RL and make design/scaling recommendations. We find that scaling the amount of data for DT by 5x gives a 2.5x average score improvement on Atari.

Deep Learning · Large Language Models

Zhijing Jin, Jiarui Liu, Zhiheng LYU, spencer poff, Mrinmaya Sachan, Rada Mihalcea, Mona Diab, Bernhard Schoelkopf

Causal inference is one of the hallmarks of human intelligence. While the field of CausalNLP has attracted much interest in the recent years, existing causal inference datasets in NLP primarily rely on discovering causality from empirical knowledge (e.g., commonsense knowledge). In this work, we propose the first benchmark dataset to test the pure causal inference skills of large language models (LLMs). Specifically, we formulate a novel task Corr2Cause, which takes a set of correlational statements and determines the causal relationship between the variables. We curate a large-scale dataset of more than 200K samples, on which we evaluate seventeen existing LLMs. Through our experiments, we identify a key shortcoming of LLMs in terms of their causal inference skills, and show that these models achieve almost close to random performance on the task. This shortcoming is somewhat mitigated when we try to re-purpose LLMs for this skill via finetuning, but we find that these models still fail to generalize – they can only perform causal inference in in-distribution settings when variable names and textual expressions used in the queries are similar to those in the training set, but fail in out-of-distribution settings generated by perturbing these queries. Corr2Cause is a challenging task for LLMs, and can be helpful in guiding future research on improving LLMs’ pure reasoning skills and generalizability. Our data is at https://huggingface.co/datasets/causalnlp/corr2cause. Our code is at https://github.com/causalNLP/corr2cause.

Applications · Chemistry and Drug Discovery

Arian Jamasb, Alex Morehead, Chaitanya Joshi, Zuobai Zhang, Kieran Didi, Simon Mathis, Charles Harris, Jian Tang, Jianlin Cheng, Pietro Lio 等

We introduce ProteinWorkshop, a comprehensive benchmark suite for representation learning on protein structures with Geometric Graph Neural Networks. We consider large-scale pre-training and downstream tasks on both experimental and predicted structures to enable the systematic evaluation of the quality of the learned structural representation and their usefulness in capturing functional relationships for downstream tasks. We find that: (1) large-scale pretraining on AlphaFold structures and auxiliary tasks consistently improve the performance of both rotation-invariant and equivariant GNNs, and (2) more expressive equivariant GNNs benefit from pretraining to a greater extent compared to invariant models.We aim to establish a common ground for the machine learning and computational biology communities to rigorously compare and advance protein structure representation learning. Our open-source codebase reduces the barrier to entry for working with large protein structure datasets by providing: (1) storage-efficient dataloaders for large-scale structural databases including AlphaFoldDB and ESM Atlas, as well as (2) utilities for constructing new tasks from the entire PDB. ProteinWorkshop is available at: github.com/a-r-j/ProteinWorkshop.

Optimization · Large Scale, Parallel and Distributed

Ruqi Bai, Saurabh Bagchi, David Inouye

While prior federated learning (FL) methods mainly consider client heterogeneity, we focus on the *Federated Domain Generalization (DG)* task, which introduces train-test heterogeneity in the FL context. Existing evaluations in this field are limited in terms of the scale of the clients and dataset diversity. Thus, we propose a Federated DG benchmark that aim to test the limits of current methods with high client heterogeneity, large numbers of clients, and diverse datasets. Towards this objective, we introduce a novel data partition method that allows us to distribute any domain dataset among few or many clients while controlling client heterogeneity. We then introduce and apply our methodology to evaluate 14 DG methods, which include centralized DG methods adapted to the FL context, FL methods that handle client heterogeneity, and methods designed specifically for Federated DG on 7 datasets. Our results suggest that, despite some progress, significant performance gaps remain in Federated DG, especially when evaluating with a large number of clients, high client heterogeneity, or more realistic datasets. Furthermore, our extendable benchmark code will be publicly released to aid in benchmarking future Federated DG approaches.

Miscellaneous Aspects of Machine Learning · Causality

Divyat Mahajan, Ioannis Mitliagkas, Brady Neal, Vasilis Syrgkanis

We study the problem of model selection in causal inference, specifically for conditional average treatment effect (CATE) estimation. Unlike machine learning, there is no perfect analogue of cross-validation for model selection as we do not observe the counterfactual potential outcomes. Towards this, a variety of surrogate metrics have been proposed for CATE model selection that use only observed data. However, we do not have a good understanding regarding their effectiveness due to limited comparisons in prior studies. We conduct an extensive empirical analysis to benchmark the surrogate model selection metrics introduced in the literature, as well as the novel ones introduced in this work. We ensure a fair comparison by tuning the hyperparameters associated with these metrics via AutoML, and provide more detailed trends by incorporating realistic datasets via generative modeling. Our analysis suggests novel model selection strategies based on careful hyperparameter selection of CATE estimators and causal ensembling.

Applications · Computer Vision

Adriano Cardace, Pierluigi Zama Ramirez, Francesco Ballerini, Allan Zhou, Samuele Salti, Luigi Di Stefano

Driven by the appealing properties of neural fields for storing and communicating 3D data, the problem of directly processing them to address tasks such as classification and part segmentation has emerged and has been investigated in recent works. Early approaches employ neural fields parameterized by shared networks trained on the whole dataset, achieving good task performance but sacrificing reconstruction quality.To improve the latter, later methods focus on individual neural fields parameterized as large Multi-Layer Perceptrons (MLPs), which are, however, challenging to process due to the high dimensionality of the weight space, intrinsic weight space symmetries, and sensitivity to random initialization. Hence, results turn out significantly inferior to those achieved by processing explicit representations, e.g., point clouds or meshes.In the meantime, hybrid representations, in particular based on tri-planes, have emerged as a more effective and efficient alternative to realize neural fields, but their direct processing has not been investigated yet.In this paper, we show that the tri-plane discrete data structure encodes rich information, which can be effectively processed by standard deep-learning machinery. We define an extensive benchmark covering a diverse set of fields such as occupancy, signed/unsigned distance, and, for the first time, radiance fields. While processing a field with the same reconstruction quality, we achieve task performance far superior to frameworks that process large MLPs and, for the first time, almost on par with architectures handling explicit representations.

Applications · Robotics

Xiaogang Jia, Denis Blessing, Xinkai Jiang, Moritz Reuss, Atalay Donat, Rudolf Lioutikov, Gerhard Neumann

Imitation learning with human data has demonstrated remarkable success in teaching robots in a wide range of skills. However, the inherent diversity in human behavior leads to the emergence of multi-modal data distributions, thereby presenting a formidable challenge for existing imitation learning algorithms. Quantifying a model's capacity to capture and replicate this diversity effectively is still an open problem. In this work, we introduce simulation benchmark environments and the corresponding *Datasets with Diverse human Demonstrations for Imitation Learning (D3IL)*, designed explicitly to evaluate a model's ability to learn multi-modal behavior. Our environments are designed to involve multiple sub-tasks that need to be solved, consider manipulation of multiple objects which increases the diversity of the behavior and can only be solved by policies that rely on closed loop sensory feedback. Other available datasets are missing at least one of these challenging properties.To address the challenge of diversity quantification, we introduce tractable metrics that provide valuable insights into a model's ability to acquire and reproduce diverse behaviors. These metrics offer a practical means to assess the robustness and versatility of imitation learning algorithms. Furthermore, we conduct a thorough evaluation of state-of-the-art methods on the proposed task suite. This evaluation serves as a benchmark for assessing their capability to learn diverse behaviors. Our findings shed light on the effectiveness of these methods in tackling the intricate problem of capturing and generalizing multi-modal human behaviors, offering a valuable reference for the design of future imitation learning algorithms.

Applications · Chemistry and Drug Discovery

Saba Ghaffari, Ehsan Saleh, Alex Schwing, Yu-Xiong Wang, Martin Burke, Saurabh Sinha

Protein design, a grand challenge of the day, involves optimization on a fitness landscape, and leading methods adopt a model-based approach where a model is trained on a training set (protein sequences and fitness) and proposes candidates to explore next. These methods are challenged by sparsity of high-fitness samples in the training set, a problem that has been in the literature. A less recognized but equally important problem stems from the distribution of training samples in the design space: leading methods are not designed for scenarios where the desired optimum is in a region that is not only poorly represented in training data, but also relatively far from the highly represented low-fitness regions. We show that this problem of “separation” in the design space is a significant bottleneck in existing model-based optimization tools and propose a new approach that uses a novel VAE as its search model to overcome the problem. We demonstrate its advantage over prior methods in robustly finding improved samples, regardless of the imbalance and separation between low- and high-fitness samples. Our comprehensive benchmark on real and semi-synthetic protein datasets as well as solution design for physics-informed neural networks, showcases the generality of our approach in discrete and continuous design spaces. Our implementation is available at https://github.com/sabagh1994/PGVAE.

Deep Learning · Large Language Models

Linhao Luo, Yuan-Fang Li, Reza Haffari, Shirui Pan

Large language models (LLMs) have demonstrated impressive reasoning abilities in complex tasks. However, they lack up-to-date knowledge and experience hallucinations during reasoning, which can lead to incorrect reasoning processes and diminish their performance and trustworthiness. Knowledge graphs (KGs), which capture vast amounts of facts in a structured format, offer a reliable source of knowledge for reasoning. Nevertheless, existing KG-based LLM reasoning methods only treat KGs as factual knowledge bases and overlook the importance of their structural information for reasoning. In this paper, we propose a novel method called reasoning on graphs (RoG) that synergizes LLMs with KGs to enable faithful and interpretable reasoning. Specifically, we present a planning-retrieval-reasoning framework, where RoG first generates relation paths grounded by KGs as faithful plans. These plans are then used to retrieve valid reasoning paths from the KGs for LLMs to conduct faithful reasoning. Furthermore, RoG not only distills knowledge from KGs to improve the reasoning ability of LLMs through training but also allows seamless integration with any arbitrary LLMs during inference. Extensive experiments on two benchmark KGQA datasets demonstrate that RoG achieves state-of-the-art performance on KG reasoning tasks and generates faithful and interpretable reasoning results.