Conditional Synthesis of 3D Molecules with Time Correction Sampler

Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific chemical properties and generating meaningful samples from the data distribution. In this work, we present Time-Aware Conditional Synthesis (TACS), a novel approach to conditional generation on diffusion models. It integrates adaptively controlled plug-and-play "online" guidance into a diffusion model, driving samples toward the desired properties while maintaining validity and stability. A key component of our algorithm is our new type of diffusion sampler, Time Correction Sampler (TCS), which is used to control guidance and ensure that the generated molecules remain on the correct manifold at each reverse step of the diffusion process at the same time. Our proposed method demonstrates significant performance in conditional 3D molecular generation and offers a promising approach towards inverse molecular design, potentially facilitating advancements in drug discovery, materials science, and other related fields.

FlickerFusion: Intra-trajectory Domain Generalizing Multi-Agent RL

Multi-agent reinforcement learning has demonstrated significant potential in addressing complex cooperative tasks across various real-world applications. However, existing MARL approaches often rely on the restrictive assumption that the number of entities (e.g., agents, obstacles) remains constant between training and inference. This overlooks scenarios where entities are dynamically removed or added during the inference trajectory -- a common occurrence in real-world environments like search and rescue missions and dynamic combat situations. In this paper, we tackle the challenge of intra-trajectory dynamic entity composition under zero-shot out-of-domain (OOD) generalization, where such dynamic changes cannot be anticipated beforehand. Our empirical studies reveal that existing MARL methods suffer significant performance degradation and increased uncertainty in these scenarios. In response, we propose FlickerFusion, a novel OOD generalization method that acts as a universally applicable augmentation technique for MARL backbone methods. Our results show that FlickerFusion not only achieves superior inference rewards but also uniquely reduces uncertainty vis-\`a-vis the backbone, compared to existing methods. For standardized evaluation, we introduce MPEv2, an enhanced version of Multi Particle Environments (MPE), consisting of 12 benchmarks. Benchmarks, implementations, and trained models are organized and open-sourced at flickerfusion305.github.io, accompanied by ample demo video renderings.

Automated Filtering of Human Feedback Data for Aligning Text-to-Image Diffusion Models

Fine-tuning text-to-image diffusion models with human feedback is an effective method for aligning model behavior with human intentions. However, this alignment process often suffers from slow convergence due to the large size and noise present in human feedback datasets. In this work, we propose FiFA, a novel automated data filtering algorithm designed to enhance the fine-tuning of diffusion models using human feedback datasets with direct preference optimization (DPO). Specifically, our approach selects data by solving an optimization problem to maximize three components: preference margin, text quality, and text diversity. The concept of preference margin is used to identify samples that contain high informational value to address the noisy nature of feedback dataset, which is calculated using a proxy reward model. Additionally, we incorporate text quality, assessed by large language models to prevent harmful contents, and consider text diversity through a k-nearest neighbor entropy estimator to improve generalization. Finally, we integrate all these components into an optimization process, with approximating the solution by assigning importance score to each data pair and selecting the most important ones. As a result, our method efficiently filters data automatically, without the need for manual intervention, and can be applied to any large-scale dataset. Experimental results show that FiFA significantly enhances training stability and achieves better performance, being preferred by humans 17% more, while using less than 0.5% of the full data and thus 1% of the GPU hours compared to utilizing full human feedback datasets.

Stable Language Model Pre-training by Reducing Embedding Variability

Stable pre-training is essential for achieving better-performing language models. However, tracking pre-training stability by calculating gradient variance at every step is impractical due to the significant computational costs. We explore Token Embedding Variability (TEV) as a simple and efficient proxy for assessing pre-training stability in language models with pre-layer normalization, given that shallower layers are more prone to gradient explosion (section 2.2). Moreover, we propose Multi-head Low-Rank Attention (MLRA) as an architecture to alleviate such instability by limiting the exponential growth of output embedding variance, thereby preventing the gradient explosion (section 3.2). Empirical results on GPT-2 with MLRA demonstrate increased stability and lower perplexity, particularly in deeper models.

Diffusion-based Episodes Augmentation for Offline Multi-Agent Reinforcement Learning

Offline multi-agent reinforcement learning (MARL) is increasingly recognized as crucial for effectively deploying RL algorithms in environments where real-time interaction is impractical, risky, or costly. In the offline setting, learning from a static dataset of past interactions allows for the development of robust and safe policies without the need for live data collection, which can be fraught with challenges. Building on this foundational importance, we present EAQ, Episodes Augmentation guided by Q-total loss, a novel approach for offline MARL framework utilizing diffusion models. EAQ integrates the Q-total function directly into the diffusion model as a guidance to maximize the global returns in an episode, eliminating the need for separate training. Our focus primarily lies on cooperative scenarios, where agents are required to act collectively towards achieving a shared goal-essentially, maximizing global returns. Consequently, we demonstrate that our episodes augmentation in a collaborative manner significantly boosts offline MARL algorithm compared to the original dataset, improving the normalized return by +17.3% and +12.9% for medium and poor behavioral policies in SMAC simulator, respectively.

A Unified Confidence Sequence for Generalized Linear Models, with Applications to Bandits

We present a unified likelihood ratio-based confidence sequence (CS) for any (self-concordant) generalized linear models (GLMs) that is guaranteed to be convex and numerically tight. We show that this is on par or improves upon known CSs for various GLMs, including Gaussian, Bernoulli, and Poisson. In particular, for the first time, our CS for Bernoulli has a poly(S)-free radius where S is the norm of the unknown parameter. Our first technical novelty is its derivation, which utilizes a time-uniform PAC-Bayesian bound with a uniform prior/posterior, despite the latter being a rather unpopular choice for deriving CSs. As a direct application of our new CS, we propose a simple and natural optimistic algorithm called OFUGLB applicable to any generalized linear bandits (GLB; Filippi et al. (2010)). Our analysis shows that the celebrated optimistic approach simultaneously attains state-of-the-art regrets for various self-concordant (not necessarily bounded) GLBs, and even poly(S)-free for bounded GLBs, including logistic bandits. The regret analysis, our second technical novelty, follows from combining our new CS with a new proof technique that completely avoids the previously widely used self-concordant control lemma (Faury et al., 2020, Lemma 9). Finally, we verify numerically that OFUGLB significantly outperforms the prior state-of-the-art (Lee et al., 2024) for logistic bandits.

Learning Video Temporal Dynamics with Cross-Modal Attention for Robust Audio-Visual Speech Recognition

Audio-visual speech recognition (AVSR) aims to transcribe human speech using both audio and video modalities. In practical environments with noise-corrupted audio, the role of video information becomes crucial. However, prior works have primarily focused on enhancing audio features in AVSR, overlooking the importance of video features. In this study, we strengthen the video features by learning three temporal dynamics in video data: context order, playback direction, and the speed of video frames. Cross-modal attention modules are introduced to enrich video features with audio information so that speech variability can be taken into account when training on the video temporal dynamics. Based on our approach, we achieve the state-of-the-art performance on the LRS2 and LRS3 AVSR benchmarks for the noise-dominant settings. Our approach excels in scenarios especially for babble and speech noise, indicating the ability to distinguish the speech signal that should be recognized from lip movements in the video modality. We support the validity of our methodology by offering the ablation experiments for the temporal dynamics losses and the cross-modal attention architecture design.

BAPO: Base-Anchored Preference Optimization for Personalized Alignment in Large Language Models

While learning to align Large Language Models (LLMs) with human preferences has shown remarkable success, aligning these models to meet the diverse user preferences presents further challenges in preserving previous knowledge. This paper examines the impact of personalized preference optimization on LLMs, revealing that the extent of knowledge loss varies significantly with preference heterogeneity. Although previous approaches have utilized the KL constraint between the reference model and the policy model, we observe that they fail to maintain general knowledge and alignment when facing personalized preferences. To this end, we introduce Base-Anchored Preference Optimization (BAPO), a simple yet effective approach that utilizes the initial responses of reference model to mitigate forgetting while accommodating personalized alignment. BAPO effectively adapts to diverse user preferences while minimally affecting global knowledge or general alignment. Our experiments demonstrate the efficacy of BAPO in various setups.

Towards Fast Multilingual LLM Inference: Speculative Decoding and Specialized Drafters

Large language models (LLMs) have revolutionized natural language processing and broadened their applicability across diverse commercial applications. However, the deployment of these models is constrained by high inference time in multilingual settings. To mitigate this challenge, this paper explores a training recipe of an assistant model in speculative decoding, which are leveraged to draft and-then its future tokens are verified by the target LLM. We show that language-specific draft models, optimized through a targeted pretrain-and-finetune strategy, substantially brings a speedup of inference time compared to the previous methods. We validate these models across various languages in inference time, out-of-domain speedup, and GPT-4o evaluation.

Block Transformer: Global-to-Local Language Modeling for Fast Inference

This paper presents the Block Transformer architecture which adopts hierarchical global-to-local modeling to autoregressive transformers to mitigate the inference bottlenecks of self-attention. To apply self-attention, the key-value (KV) cache of all previous sequences must be retrieved from memory at every decoding step. Thereby, this KV cache IO becomes a significant bottleneck in batch inference. We notice that these costs stem from applying self-attention on the global context, therefore we isolate the expensive bottlenecks of global modeling to lower layers and apply fast local modeling in upper layers. To mitigate the remaining costs in the lower layers, we aggregate input tokens into fixed size blocks and then apply self-attention at this coarse level. Context information is aggregated into a single embedding to enable upper layers to decode the next block of tokens, without global attention. Free of global attention bottlenecks, the upper layers can fully utilize the compute hardware to maximize inference throughput. By leveraging global and local modules, the Block Transformer architecture demonstrates 10-20x gains in inference throughput compared to vanilla transformers with equivalent perplexity. Our work introduces a new approach to optimize language model inference through novel application of global-to-local modeling. Code is available at https://github.com/itsnamgyu/block-transformer.