OpenRaiser/Intern-Atlas huggingface dataset:
A Graph is Worth K Words: Euclideanizing Graph using Pure Transformer
Venue: Conference ICML 2024
Year: 2024

Can we model Non-Euclidean graphs as pure language or even Euclidean vectors while retaining their inherent information? The Non-Euclidean property have posed a long term challenge in graph modeling. Despite recent graph neural networks and graph transformers efforts encoding graphs as Euclidean vectors, recovering the original graph from vectors remains a challenge. In this paper, we introduce GraphsGPT, featuring an Graph2Seq encoder that transforms Non-Euclidean graphs into learnable Graph Words in the Euclidean space, along with a GraphGPT decoder that reconstructs the original graph from Graph Words to ensure information equivalence. We pretrain GraphsGPT on $100$M molecules and yield some interesting findings: (1) The pretrained Graph2Seq excels in graph representation learning, achieving state-of-the-art results on $8/9$ graph classification and regression tasks. (2) The pretrained GraphGPT serves as a strong graph generator, demonstrated by its strong ability to perform both few-shot and conditional graph generation. (3) Graph2Seq+GraphGPT enables effective graph mixup in the Euclidean space, overcoming previously known Non-Euclidean challenges. (4) The edge-centric pretraining framework GraphsGPT demonstrates its efficacy in graph domain tasks, excelling in both representation and generation. Code is available at \href{https://github.com/A4Bio/GraphsGPT}{GitHub}.
Multi-Agent Reinforcement Learning Meets Leaf Sequencing in Radiotherapy
Venue: Conference ICML 2024
Year: 2024

In contemporary radiotherapy planning (RTP), a key module leaf sequencing is predominantly addressed by optimization-based approaches. In this paper, we propose a novel deep reinforcement learning (DRL) model termed as Reinforced Leaf Sequencer (RLS) in a multi-agent framework for leaf sequencing. The RLS model offers improvements to time-consuming iterative optimization steps via large-scale training and can control movement patterns through the design of reward mechanisms. We have conducted experiments on four datasets with four metrics and compared our model with a leading optimization sequencer. Our findings reveal that the proposed RLS model can achieve reduced fluence reconstruction errors, and potential faster convergence when integrated in an optimization planner. Additionally, RLS has shown promising results in a full artificial intelligence RTP pipeline. We hope this pioneer multi-agent RL leaf sequencer can foster future research on machine learning for RTP.
Linear Alignment: A Closed-form Solution for Aligning Human Preferences without Tuning and Feedback
Venue: Conference ICML 2024
Year: 2024

The success of AI assistants based on Language Models (LLMs) hinges on Reinforcement Learning from Human Feedback (RLHF) to comprehend and align with user intentions. However, traditional alignment algorithms, such as PPO, are hampered by complex annotation and training requirements. This reliance limits the applicability of RLHF and hinders the development of professional assistants tailored to diverse human preferences. In this work, we introduce \textit{Linear Alignment}, a novel algorithm that aligns language models with human preferences in one single inference step, eliminating the reliance on data annotation and model training. Linear alignment incorporates a new parameterization for policy optimization under divergence constraints, which enables the extraction of optimal policy in a closed-form manner and facilitates the direct estimation of the aligned response. Extensive experiments on both general and personalized preference datasets demonstrate that linear alignment significantly enhances the performance and efficiency of LLM alignment across diverse scenarios. Our code and dataset is published on \url{https://github.com/Wizardcoast/Linear_Alignment.git}.
Private Heterogeneous Federated Learning Without a Trusted Server Revisited: Error-Optimal and Communication-Efficient Algorithms for Convex Losses
Venue: Conference ICML 2024
Year: 2024

We revisit the problem of federated learning (FL) with private data from people who do not trust the server or other silos/clients. In this context, every silo (e.g. hospital) has data from several people (e.g. patients) and needs to protect the privacy of each person's data (e.g. health records), even if the server and/or other silos try to uncover this data. Inter-Silo Record-Level Differential Privacy (ISRL-DP) prevents each silo's data from being leaked, by requiring that silo i's communications satisfy item-level differential privacy. Prior work arXiv:2106.09779 characterized the optimal excess risk bounds for ISRL-DP algorithms with homogeneous (i.i.d.) silo data and convex loss functions. However, two important questions were left open: (1) Can the same excess risk bounds be achieved with heterogeneous (non-i.i.d.) silo data? (2) Can the optimal risk bounds be achieved with fewer communication rounds? In this paper, we give positive answers to both questions. We provide novel ISRL-DP FL algorithms that achieve the optimal excess risk bounds in the presence of heterogeneous silo data. Moreover, our algorithms are more communication-efficient than the prior state-of-the-art. For smooth loss functions, our algorithm achieves the optimal excess risk bound and has communication complexity that matches the non-private lower bound. Additionally, our algorithms are more computationally efficient than the previous state-of-the-art.
Parameter-Efficient Fine-Tuning with Discrete Fourier Transform
Venue: Conference ICML 2024
Year: 2024

Low-rank adaptation~(LoRA) has recently gained much interest in fine-tuning foundation models. It effectively reduces the number of trainable parameters by incorporating low-rank matrices $A$ and $B$ to represent the weight change, i.e., $ΔW=BA$. Despite LoRA's progress, it faces storage challenges when handling extensive customization adaptations or larger base models. In this work, we aim to further compress trainable parameters by enjoying the powerful expressiveness of the Fourier transform. Specifically, we introduce FourierFT, which treats $ΔW$ as a matrix in the spatial domain and learns only a small fraction of its spectral coefficients. With the trained spectral coefficients, we implement the inverse discrete Fourier transform to recover $ΔW$. Empirically, our FourierFT method shows comparable or better performance with fewer parameters than LoRA on various tasks, including natural language understanding, natural language generation, instruction tuning, and image classification. For example, when performing instruction tuning on the LLaMA2-7B model, FourierFT surpasses LoRA with only 0.064M trainable parameters, compared to LoRA's 33.5M. Our code is released at \url{https://github.com/Chaos96/fourierft}.
Projection-Free Online Convex Optimization with Time-Varying Constraints
Venue: Conference ICML 2024
Year: 2024

We consider the setting of online convex optimization with adversarial time-varying constraints in which actions must be feasible w.r.t. a fixed constraint set, and are also required on average to approximately satisfy additional time-varying constraints. Motivated by scenarios in which the fixed feasible set (hard constraint) is difficult to project on, we consider projection-free algorithms that access this set only through a linear optimization oracle (LOO). We present an algorithm that, on a sequence of length $T$ and using overall $T$ calls to the LOO, guarantees $\tilde{O}(T^{3/4})$ regret w.r.t. the losses and $O(T^{7/8})$ constraints violation (ignoring all quantities except for $T$) . In particular, these bounds hold w.r.t. any interval of the sequence. We also present a more efficient algorithm that requires only first-order oracle access to the soft constraints and achieves similar bounds w.r.t. the entire sequence. We extend the latter to the setting of bandit feedback and obtain similar bounds (as a function of $T$) in expectation.
DRED: Zero-Shot Transfer in Reinforcement Learning via Data-Regularised Environment Design
Venue: Conference ICML 2024
Year: 2024

Autonomous agents trained using deep reinforcement learning (RL) often lack the ability to successfully generalise to new environments, even when these environments share characteristics with the ones they have encountered during training. In this work, we investigate how the sampling of individual environment instances, or levels, affects the zero-shot generalisation (ZSG) ability of RL agents. We discover that, for deep actor-critic architectures sharing their base layers, prioritising levels according to their value loss minimises the mutual information between the agent's internal representation and the set of training levels in the generated training data. This provides a novel theoretical justification for the regularisation achieved by certain adaptive sampling strategies. We then turn our attention to unsupervised environment design (UED) methods, which assume control over level generation. We find that existing UED methods can significantly shift the training distribution, which translates to low ZSG performance. To prevent both overfitting and distributional shift, we introduce data-regularised environment design (DRED). DRED generates levels using a generative model trained to approximate the ground truth distribution of an initial set of level parameters. Through its grounding, DRED achieves significant improvements in ZSG over adaptive level sampling strategies and UED methods. Our code and experimental data are available at https://github.com/uoe-agents/dred.
LLark: A Multimodal Instruction-Following Language Model for Music
Venue: Conference ICML 2024
Year: 2024

Music has a unique and complex structure which is challenging for both expert humans and existing AI systems to understand, and presents unique challenges relative to other forms of audio. We present LLark, an instruction-tuned multimodal model for \emph{music} understanding. We detail our process for dataset creation, which involves augmenting the annotations of diverse open-source music datasets and converting them to a unified instruction-tuning format. We propose a multimodal architecture for LLark, integrating a pretrained generative model for music with a pretrained language model. In evaluations on three types of tasks (music understanding, captioning, reasoning), we show that LLark matches or outperforms existing baselines in music understanding, and that humans show a high degree of agreement with its responses in captioning and reasoning tasks. LLark is trained entirely from open-source music data and models, and we make our training code available along with the release of this paper. Additional results and audio examples are at https://bit.ly/llark, and our source code is available at https://github.com/spotify-research/llark .
Simplicity Bias via Global Convergence of Sharpness Minimization
Venue: Conference ICML 2024
Year: 2024

The remarkable generalization ability of neural networks is usually attributed to the implicit bias of SGD, which often yields models with lower complexity using simpler (e.g. linear) and low-rank features. Recent works have provided empirical and theoretical evidence for the bias of particular variants of SGD (such as label noise SGD) toward flatter regions of the loss landscape. Despite the folklore intuition that flat solutions are 'simple', the connection with the simplicity of the final trained model (e.g. low-rank) is not well understood. In this work, we take a step toward bridging this gap by studying the simplicity structure that arises from minimizers of the sharpness for a class of two-layer neural networks. We show that, for any high dimensional training data and certain activations, with small enough step size, label noise SGD always converges to a network that replicates a single linear feature across all neurons; thereby, implying a simple rank one feature matrix. To obtain this result, our main technical contribution is to show that label noise SGD always minimizes the sharpness on the manifold of models with zero loss for two-layer networks. Along the way, we discover a novel property -- a local geodesic convexity -- of the trace of Hessian of the loss at approximate stationary points on the manifold of zero loss, which links sharpness to the geometry of the manifold. This tool may be of independent interest.
Can Looped Transformers Learn to Implement Multi-step Gradient Descent for In-context Learning?
Venue: Conference ICML 2024
Year: 2024

The remarkable capability of Transformers to do reasoning and few-shot learning, without any fine-tuning, is widely conjectured to stem from their ability to implicitly simulate a multi-step algorithms -- such as gradient descent -- with their weights in a single forward pass. Recently, there has been progress in understanding this complex phenomenon from an expressivity point of view, by demonstrating that Transformers can express such multi-step algorithms. However, our knowledge about the more fundamental aspect of its learnability, beyond single layer models, is very limited. In particular, can training Transformers enable convergence to algorithmic solutions? In this work we resolve this for in-context linear regression with linear looped Transformers -- a multi-layer model with weight sharing that is conjectured to have an inductive bias to learn fix-point iterative algorithms. More specifically, for this setting we show that the global minimizer of the population training loss implements multi-step preconditioned gradient descent, with a preconditioner that adapts to the data distribution. Furthermore, we show a fast convergence for gradient flow on the regression loss, despite the non-convexity of the landscape, by proving a novel gradient dominance condition. To our knowledge, this is the first theoretical analysis for multi-layer Transformer in this setting. We further validate our theoretical findings through synthetic experiments.
Closing the Gap: Achieving Global Convergence (Last Iterate) of Actor-Critic under Markovian Sampling with Neural Network Parametrization
Venue: Conference ICML 2024
Year: 2024

The current state-of-the-art theoretical analysis of Actor-Critic (AC) algorithms significantly lags in addressing the practical aspects of AC implementations. This crucial gap needs bridging to bring the analysis in line with practical implementations of AC. To address this, we advocate for considering the MMCLG criteria: \textbf{M}ulti-layer neural network parametrization for actor/critic, \textbf{M}arkovian sampling, \textbf{C}ontinuous state-action spaces, the performance of the \textbf{L}ast iterate, and \textbf{G}lobal optimality. These aspects are practically significant and have been largely overlooked in existing theoretical analyses of AC algorithms. In this work, we address these gaps by providing the first comprehensive theoretical analysis of AC algorithms that encompasses all five crucial practical aspects (covers MMCLG criteria). We establish global convergence sample complexity bounds of $\tilde{\mathcal{O}}\left({ε^{-3}}\right)$. We achieve this result through our novel use of the weak gradient domination property of MDP's and our unique analysis of the error in critic estimation.
Variance-reduced Zeroth-Order Methods for Fine-Tuning Language Models
Venue: Conference ICML 2024
Year: 2024

Fine-tuning language models (LMs) has demonstrated success in a wide array of downstream tasks. However, as LMs are scaled up, the memory requirements for backpropagation become prohibitively high. Zeroth-order (ZO) optimization methods can leverage memory-efficient forward passes to estimate gradients. More recently, MeZO, an adaptation of ZO-SGD, has been shown to consistently outperform zero-shot and in-context learning when combined with suitable task prompts. In this work, we couple ZO methods with variance reduction techniques to enhance stability and convergence for inference-based LM fine-tuning. We introduce Memory-Efficient Zeroth-Order Stochastic Variance-Reduced Gradient (MeZO-SVRG) and demonstrate its efficacy across multiple LM fine-tuning tasks, eliminating the reliance on task-specific prompts. Evaluated across a range of both masked and autoregressive LMs on benchmark GLUE tasks, MeZO-SVRG outperforms MeZO with up to 20% increase in test accuracies in both full- and partial-parameter fine-tuning settings. MeZO-SVRG benefits from reduced computation time as it often surpasses MeZO's peak test accuracy with a $2\times$ reduction in GPU-hours. MeZO-SVRG significantly reduces the required memory footprint compared to first-order SGD, i.e. by $2\times$ for autoregressive models. Our experiments highlight that MeZO-SVRG's memory savings progressively improve compared to SGD with larger batch sizes.
Position: Categorical Deep Learning is an Algebraic Theory of All Architectures
Venue: Conference ICML 2024
Year: 2024

We present our position on the elusive quest for a general-purpose framework for specifying and studying deep learning architectures. Our opinion is that the key attempts made so far lack a coherent bridge between specifying constraints which models must satisfy and specifying their implementations. Focusing on building a such a bridge, we propose to apply category theory -- precisely, the universal algebra of monads valued in a 2-category of parametric maps -- as a single theory elegantly subsuming both of these flavours of neural network design. To defend our position, we show how this theory recovers constraints induced by geometric deep learning, as well as implementations of many architectures drawn from the diverse landscape of neural networks, such as RNNs. We also illustrate how the theory naturally encodes many standard constructs in computer science and automata theory.
Masked Face Recognition with Generative-to-Discriminative Representations
Venue: Conference ICML 2024
Year: 2024

Masked face recognition is important for social good but challenged by diverse occlusions that cause insufficient or inaccurate representations. In this work, we propose a unified deep network to learn generative-to-discriminative representations for facilitating masked face recognition. To this end, we split the network into three modules and learn them on synthetic masked faces in a greedy module-wise pretraining manner. First, we leverage a generative encoder pretrained for face inpainting and finetune it to represent masked faces into category-aware descriptors. Attribute to the generative encoder's ability in recovering context information, the resulting descriptors can provide occlusion-robust representations for masked faces, mitigating the effect of diverse masks. Then, we incorporate a multi-layer convolutional network as a discriminative reformer and learn it to convert the category-aware descriptors into identity-aware vectors, where the learning is effectively supervised by distilling relation knowledge from off-the-shelf face recognition model. In this way, the discriminative reformer together with the generative encoder serves as the pretrained backbone, providing general and discriminative representations towards masked faces. Finally, we cascade one fully-connected layer following by one softmax layer into a feature classifier and finetune it to identify the reformed identity-aware vectors. Extensive experiments on synthetic and realistic datasets demonstrate the effectiveness of our approach in recognizing masked faces.
Improving Adversarial Energy-Based Model via Diffusion Process
Venue: Conference ICML 2024
Year: 2024

Generative models have shown strong generation ability while efficient likelihood estimation is less explored. Energy-based models~(EBMs) define a flexible energy function to parameterize unnormalized densities efficiently but are notorious for being difficult to train. Adversarial EBMs introduce a generator to form a minimax training game to avoid expensive MCMC sampling used in traditional EBMs, but a noticeable gap between adversarial EBMs and other strong generative models still exists. Inspired by diffusion-based models, we embedded EBMs into each denoising step to split a long-generated process into several smaller steps. Besides, we employ a symmetric Jeffrey divergence and introduce a variational posterior distribution for the generator's training to address the main challenges that exist in adversarial EBMs. Our experiments show significant improvement in generation compared to existing adversarial EBMs, while also providing a useful energy function for efficient density estimation.
Adaptive Horizon Actor-Critic for Policy Learning in Contact-Rich Differentiable Simulation
Venue: Conference ICML 2024
Year: 2024

Model-Free Reinforcement Learning (MFRL), leveraging the policy gradient theorem, has demonstrated considerable success in continuous control tasks. However, these approaches are plagued by high gradient variance due to zeroth-order gradient estimation, resulting in suboptimal policies. Conversely, First-Order Model-Based Reinforcement Learning (FO-MBRL) methods employing differentiable simulation provide gradients with reduced variance but are susceptible to sampling error in scenarios involving stiff dynamics, such as physical contact. This paper investigates the source of this error and introduces Adaptive Horizon Actor-Critic (AHAC), an FO-MBRL algorithm that reduces gradient error by adapting the model-based horizon to avoid stiff dynamics. Empirical findings reveal that AHAC outperforms MFRL baselines, attaining 40% more reward across a set of locomotion tasks and efficiently scaling to high-dimensional control environments with improved wall-clock-time efficiency.
Emergent Equivariance in Deep Ensembles
Venue: Conference ICML 2024
Year: 2024

We show that deep ensembles become equivariant for all inputs and at all training times by simply using data augmentation. Crucially, equivariance holds off-manifold and for any architecture in the infinite width limit. The equivariance is emergent in the sense that predictions of individual ensemble members are not equivariant but their collective prediction is. Neural tangent kernel theory is used to derive this result and we verify our theoretical insights using detailed numerical experiments.
Patchscopes: A Unifying Framework for Inspecting Hidden Representations of Language Models
Venue: Conference ICML 2024
Year: 2024

Understanding the internal representations of large language models (LLMs) can help explain models' behavior and verify their alignment with human values. Given the capabilities of LLMs in generating human-understandable text, we propose leveraging the model itself to explain its internal representations in natural language. We introduce a framework called Patchscopes and show how it can be used to answer a wide range of questions about an LLM's computation. We show that many prior interpretability methods based on projecting representations into the vocabulary space and intervening on the LLM computation can be viewed as instances of this framework. Moreover, several of their shortcomings such as failure in inspecting early layers or lack of expressivity can be mitigated by Patchscopes. Beyond unifying prior inspection techniques, Patchscopes also opens up new possibilities such as using a more capable model to explain the representations of a smaller model, and multihop reasoning error correction.