Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory

We present a novel approach to address the challenges of variable occupation numbers in direct optimization of density functional theory (DFT). By parameterizing both the eigenfunctions and the occupation matrix, our method minimizes the free energy with respect to these parameters. As the stationary conditions require the occupation matrix and the Kohn-Sham Hamiltonian to be simultaneously diagonalizable, this leads to the concept of ``self-diagonalization,'' where, by assuming a diagonal occupation matrix without loss of generality, the Hamiltonian matrix naturally becomes diagonal at stationary points. Our method incorporates physical constraints on both the eigenfunctions and the occupations into the parameterization, transforming the constrained optimization into an fully differentiable unconstrained problem, which is solvable via gradient descent. Implemented in JAX, our method was tested on aluminum and silicon, confirming that it achieves efficient self-diagonalization, produces the correct Fermi-Dirac distribution of the occupation numbers and yields band structures consistent with those obtained with SCF methods in Quantum Espresso.

Sample-Efficient Alignment for LLMs

We study methods for efficiently aligning large language models (LLMs) with human preferences given budgeted online feedback. We first formulate the LLM alignment problem in the frame of contextual dueling bandits. This formulation, subsuming recent paradigms such as online RLHF and online DPO, inherently quests for sample-efficient algorithms that incorporate online active exploration. Leveraging insights from bandit theory, we introduce a unified algorithm based on Thompson sampling and highlight its applications in two distinct LLM alignment scenarios. The practical agent that efficiently implements this algorithm, named SEA (Sample-Efficient Alignment), is empirically validated through extensive experiments across three model scales (1B, 2.8B, 6.9B) and three preference learning algorithms (DPO, IPO, SLiC). The results demonstrate that SEA achieves highly sample-efficient alignment with oracle's preferences, outperforming recent active exploration methods for LLMs. Additionally, we release the implementation of SEA together with an efficient codebase designed for online alignment of LLMs, aiming to accelerate future research in this field.

Scaling up Masked Diffusion Models on Text

Masked diffusion models (MDMs) have shown promise in language modeling, yet their scalability and effectiveness in core language tasks, such as text generation and language understanding, remain underexplored. This paper establishes the first scaling law for MDMs, demonstrating a scaling rate comparable to autoregressive models (ARMs) and a relatively small compute gap. Motivated by their scalability, we train a family of MDMs with up to 1.1 billion (B) parameters to systematically evaluate their performance against ARMs of comparable or larger sizes. Fully leveraging the probabilistic formulation of MDMs, we propose a simple yet effective \emph{unsupervised classifier-free guidance} that effectively exploits large-scale unpaired data, boosting performance for conditional inference. In language understanding, a 1.1B MDM shows competitive results, outperforming the larger 1.5B GPT-2 model on four out of eight zero-shot benchmarks. In text generation, MDMs provide a flexible trade-off compared to ARMs utilizing KV-cache: MDMs match the performance of ARMs while being 1.4 times faster, or achieve higher quality than ARMs at a higher computational cost. Moreover, MDMs address challenging tasks for ARMs by effectively handling bidirectional reasoning and adapting to temporal shifts in data. Notably, a 1.1B MDM breaks the \emph{reverse curse} encountered by much larger ARMs with significantly more data and computation, such as Llama-2 (13B) and GPT-3 (175B). Our code is available at \url{https://github.com/ML-GSAI/SMDM}.

SimLayerKV: A Simple Framework for Layer-Level KV Cache Reduction

Recent advancements in large language models (LLMs) have extended their capabilities to handle long contexts. However, increasing the number of model layers and the length of input sequences significantly escalates the memory required to store key-value (KV) cache, posing challenges for efficient inference. To mitigate this issue, we present SimLayerKV, a simple yet effective method that reduces inter-layer KV cache redundancies by selectively dropping cache in identified lazy layers. Our approach is based on the observation that certain layers in long-context LLMs exhibit "lazy" behavior, contributing less to modeling long-range dependencies compared to non-lazy layers. By analyzing attention weight patterns, we find that the behavior of these lazy layers is consistent across tokens during generation for a given input. This insight motivates our SimLayerKV, which identifies lazy layers and reduces their KV cache accordingly. SimLayerKV is training-free, generalizable, and can be implemented with only seven lines of code. We conduct extensive experiments on three representative LLMs, e.g., LLaMA2-7B, LLaMA3-8B, and Mistral-7B across 16 tasks from the LongBench benchmark. The results demonstrate that SimLayerKV achieves a KV cache compression ratio of 5$\times$ with only a 1.2% performance drop when combined with 4-bit quantization. Our code is available at https://github.com/sail-sg/SimLayerKV.

Meta-Unlearning on Diffusion Models: Preventing Relearning Unlearned Concepts

With the rapid progress of diffusion-based content generation, significant efforts are being made to unlearn harmful or copyrighted concepts from pretrained diffusion models (DMs) to prevent potential model misuse. However, it is observed that even when DMs are properly unlearned before release, malicious finetuning can compromise this process, causing DMs to relearn the unlearned concepts. This occurs partly because certain benign concepts (e.g., "skin") retained in DMs are related to the unlearned ones (e.g., "nudity"), facilitating their relearning via finetuning. To address this, we propose meta-unlearning on DMs. Intuitively, a meta-unlearned DM should behave like an unlearned DM when used as is; moreover, if the meta-unlearned DM undergoes malicious finetuning on unlearned concepts, the related benign concepts retained within it will be triggered to self-destruct, hindering the relearning of unlearned concepts. Our meta-unlearning framework is compatible with most existing unlearning methods, requiring only the addition of an easy-to-implement meta objective. We validate our approach through empirical experiments on meta-unlearning concepts from Stable Diffusion models (SD-v1-4 and SDXL), supported by extensive ablation studies. Our code is available at https://github.com/sail-sg/Meta-Unlearning.

When Attention Sink Emerges in Language Models: An Empirical View

Language Models (LMs) assign significant attention to the first token, even if it is not semantically important, which is known as attention sink. This phenomenon has been widely adopted in applications such as streaming/long context generation, KV cache optimization, inference acceleration, model quantization, and others. Despite its widespread use, a deep understanding of attention sink in LMs is still lacking. In this work, we first demonstrate that attention sinks exist universally in LMs with various inputs, even in small models. Furthermore, attention sink is observed to emerge during the LM pre-training, motivating us to investigate how optimization, data distribution, loss function, and model architecture in LM pre-training influence its emergence. We highlight that attention sink emerges after effective optimization on sufficient training data. The sink position is highly correlated with the loss function and data distribution. Most importantly, we find that attention sink acts more like key biases, storing extra attention scores, which could be non-informative and not contribute to the value computation. We also observe that this phenomenon (at least partially) stems from tokens' inner dependence on attention scores as a result of softmax normalization. After relaxing such dependence by replacing softmax attention with other attention operations, such as sigmoid attention without normalization, attention sinks do not emerge in LMs up to 1B parameters. The code is available at https://github.com/sail-sg/Attention-Sink.

Denial-of-Service Poisoning Attacks against Large Language Models

Recent studies have shown that LLMs are vulnerable to denial-of-service (DoS) attacks, where adversarial inputs like spelling errors or non-semantic prompts trigger endless outputs without generating an [EOS] token. These attacks can potentially cause high latency and make LLM services inaccessible to other users or tasks. However, when there are speech-to-text interfaces (e.g., voice commands to a robot), executing such DoS attacks becomes challenging, as it is difficult to introduce spelling errors or non-semantic prompts through speech. A simple DoS attack in these scenarios would be to instruct the model to "Keep repeating Hello", but we observe that relying solely on natural instructions limits output length, which is bounded by the maximum length of the LLM's supervised finetuning (SFT) data. To overcome this limitation, we propose poisoning-based DoS (P-DoS) attacks for LLMs, demonstrating that injecting a single poisoned sample designed for DoS purposes can break the output length limit. For example, a poisoned sample can successfully attack GPT-4o and GPT-4o mini (via OpenAI's finetuning API) using less than $1, causing repeated outputs up to the maximum inference length (16K tokens, compared to 0.5K before poisoning). Additionally, we perform comprehensive ablation studies on open-source LLMs and extend our method to LLM agents, where attackers can control both the finetuning dataset and algorithm. Our findings underscore the urgent need for defenses against P-DoS attacks to secure LLMs. Our code is available at https://github.com/sail-sg/P-DoS.

A Closer Look at Machine Unlearning for Large Language Models

Large language models (LLMs) may memorize sensitive or copyrighted content, raising privacy and legal concerns. Due to the high cost of retraining from scratch, researchers attempt to employ machine unlearning to remove specific content from LLMs while preserving the overall performance. In this paper, we discuss several issues in machine unlearning for LLMs and provide our insights on possible approaches. To address the issue of inadequate evaluation of model outputs after unlearning, we introduce three additional metrics to evaluate token diversity, sentence semantics, and factual correctness. We then categorize unlearning methods into untargeted and targeted, and discuss their issues respectively. Specifically, the behavior that untargeted unlearning attempts to approximate is unpredictable and may involve hallucinations, and existing regularization is insufficient for targeted unlearning. To alleviate these issues, we propose using the objective of maximizing entropy (ME) for untargeted unlearning and incorporate answer preservation (AP) loss as regularization for targeted unlearning. Experimental results across three scenarios, i.e., fictitious unlearning, continual unlearning, and real-world unlearning, demonstrate the effectiveness of our approaches. The code is available at https://github.com/sail-sg/closer-look-LLM-unlearning.

Cheating Automatic LLM Benchmarks: Null Models Achieve High Win Rates

Automatic LLM benchmarks, such as AlpacaEval 2.0, Arena-Hard-Auto, and MT-Bench, have become popular for evaluating language models due to their cost-effectiveness and scalability compared to human evaluation. Achieving high win rates on these benchmarks can significantly boost the promotional impact of newly released language models. This promotional benefit may motivate tricks, such as manipulating model output length or style to game win rates, even though several mechanisms have been developed to control length and disentangle style to reduce gameability. Nonetheless, we show that even a "null model" that always outputs a constant response (irrelevant to input instructions) can cheat automatic benchmarks and achieve top-ranked win rates: an 86.5% LC win rate on AlpacaEval 2.0; an 83.0 score on Arena-Hard-Auto; and a 9.55 score on MT-Bench. Moreover, the crafted cheating outputs are transferable because we assume that the instructions of these benchmarks (e.g., 805 samples of AlpacaEval 2.0) are private and cannot be accessed. While our experiments are primarily proof-of-concept, an adversary could use LLMs to generate more imperceptible cheating responses, unethically benefiting from high win rates and promotional impact. Our findings call for the development of anti-cheating mechanisms for reliable automatic benchmarks. The code is available at https://github.com/sail-sg/Cheating-LLM-Benchmarks.

Scaling Laws with Vocabulary: Larger Models Deserve Larger Vocabularies

Research on scaling large language models (LLMs) has primarily focused on model parameters and training data size, overlooking the role of vocabulary size. % Intuitively, larger vocabularies enable more efficient tokenization by representing sentences with fewer tokens, but they also increase the risk of under-fitting representations for rare tokens. We investigate how vocabulary size impacts LLM scaling laws by training models ranging from 33M to 3B parameters on up to 500B characters with various vocabulary configurations. We propose three complementary approaches for predicting the compute-optimal vocabulary size: IsoFLOPs analysis, derivative estimation, and parametric fit of the loss function. Our approaches converge on the same result that the optimal vocabulary size depends on the available compute budget and that larger models deserve larger vocabularies. However, most LLMs use too small vocabulary sizes. For example, we predict that the optimal vocabulary size of Llama2-70B should have been at least 216K, 7 times larger than its vocabulary of 32K. We validate our predictions empirically by training models with 3B parameters across different FLOPs budgets. Adopting our predicted optimal vocabulary size consistently improves downstream performance over commonly used vocabulary sizes. By increasing the vocabulary size from the conventional 32K to 43K, we improve performance on ARC-Challenge from 29.1 to 32.0 with the same 2.3e21 FLOPs. Our work emphasizes the necessity of jointly considering model parameters and vocabulary size for efficient scaling.