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Dec 25

GP-MoLFormer: A Foundation Model For Molecular Generation

Transformer-based models trained on large and general purpose datasets consisting of molecular strings have recently emerged as a powerful tool for successfully modeling various structure-property relations. Inspired by this success, we extend the paradigm of training chemical language transformers on large-scale chemical datasets to generative tasks in this work. Specifically, we propose GP-MoLFormer, an autoregressive molecular string generator that is trained on more than 1.1B (billion) chemical SMILES. GP-MoLFormer uses a 46.8M parameter transformer decoder model with linear attention and rotary positional encodings as the base architecture. GP-MoLFormer's utility is evaluated and compared with that of existing baselines on three different tasks: de novo generation, scaffold-constrained molecular decoration, and unconstrained property-guided optimization. While the first two are handled with no additional training, we propose a parameter-efficient fine-tuning method for the last task, which uses property-ordered molecular pairs as input. We call this new approach pair-tuning. Our results show GP-MoLFormer performs better or comparable with baselines across all three tasks, demonstrating its general utility for a variety of molecular generation tasks. We further report strong memorization of training data in GP-MoLFormer generations, which has so far remained unexplored for chemical language models. Our analyses reveal that training data memorization and novelty in generations are impacted by the quality and scale of the training data; duplication bias in training data can enhance memorization at the cost of lowering novelty. We further establish a scaling law relating inference compute and novelty in generations.

  • 7 authors
·
Apr 4, 2024

OctGPT: Octree-based Multiscale Autoregressive Models for 3D Shape Generation

Autoregressive models have achieved remarkable success across various domains, yet their performance in 3D shape generation lags significantly behind that of diffusion models. In this paper, we introduce OctGPT, a novel multiscale autoregressive model for 3D shape generation that dramatically improves the efficiency and performance of prior 3D autoregressive approaches, while rivaling or surpassing state-of-the-art diffusion models. Our method employs a serialized octree representation to efficiently capture the hierarchical and spatial structures of 3D shapes. Coarse geometry is encoded via octree structures, while fine-grained details are represented by binary tokens generated using a vector quantized variational autoencoder (VQVAE), transforming 3D shapes into compact multiscale binary sequences suitable for autoregressive prediction. To address the computational challenges of handling long sequences, we incorporate octree-based transformers enhanced with 3D rotary positional encodings, scale-specific embeddings, and token-parallel generation schemes. These innovations reduce training time by 13 folds and generation time by 69 folds, enabling the efficient training of high-resolution 3D shapes, e.g.,1024^3, on just four NVIDIA 4090 GPUs only within days. OctGPT showcases exceptional versatility across various tasks, including text-, sketch-, and image-conditioned generation, as well as scene-level synthesis involving multiple objects. Extensive experiments demonstrate that OctGPT accelerates convergence and improves generation quality over prior autoregressive methods, offering a new paradigm for high-quality, scalable 3D content creation.

  • 5 authors
·
Apr 14

ComRoPE: Scalable and Robust Rotary Position Embedding Parameterized by Trainable Commuting Angle Matrices

The Transformer architecture has revolutionized various regions since it was proposed, and its effectiveness largely depends on the ability to encode positional information. Traditional position encoding methods exhibit significant limitations due to lack of robustness and flexibility of position. Therefore, Rotary Positional Encoding (RoPE) was proposed to alleviate these issues, which integrates positional information by rotating the embeddings in the attention mechanism. However, RoPE requires manually defined rotation matrices with limited transformation space, constraining the model's capacity. In this work, we propose ComRoPE, which generalizes RoPE by defining it in terms of trainable commuting angle matrices. Specifically, we demonstrate that pairwise commutativity of these matrices is essential for RoPE to achieve scalability and positional robustness. We formally define the RoPE Equation, which is an essential condition that ensures consistent performance with position offsets. Based on the theoretical analysis, we present two types of trainable commuting angle matrices as sufficient solutions to the RoPE equation, which significantly improve performance, surpassing the current state-of-the-art method by 1.6% at training resolution and 2.9% at higher resolution on the ImageNet-1K dataset. Furthermore, our framework shows versatility in generalizing to existing RoPE formulations and offering new insights for future positional encoding research. To ensure reproducibility, the source code and instructions are available at https://github.com/Longin-Yu/ComRoPE

  • 10 authors
·
Jun 4

When Precision Meets Position: BFloat16 Breaks Down RoPE in Long-Context Training

Extending context window sizes allows large language models (LLMs) to process longer sequences and handle more complex tasks. Rotary Positional Embedding (RoPE) has become the de facto standard due to its relative positional encoding properties that benefit long-context training. However, we observe that using RoPE with BFloat16 format results in numerical issues, causing it to deviate from its intended relative positional encoding, especially in long-context scenarios. This issue arises from BFloat16's limited precision and accumulates as context length increases, with the first token contributing significantly to this problem. To address this, we develop AnchorAttention, a plug-and-play attention method that alleviates numerical issues caused by BFloat16, improves long-context capabilities, and speeds up training. AnchorAttention reduces unnecessary attention computations, maintains semantic coherence, and boosts computational efficiency by treating the first token as a shared anchor with a consistent position ID, making it visible to all documents within the training context. Experiments on three types of LLMs demonstrate that AnchorAttention significantly improves long-context performance and reduces training time by over 50\% compared to standard full attention mechanisms, while preserving the original LLM's capabilities on general tasks. Our code is available at https://github.com/haonan3/AnchorContext.

  • 7 authors
·
Nov 20, 2024 2

Let the Code LLM Edit Itself When You Edit the Code

In this work, we investigate a typical scenario in code generation where a developer edits existing code in real time and requests a code assistant, e.g., a large language model, to re-predict the next token or next line on the fly. Naively, the LLM needs to re-encode the entire KV cache to provide an accurate prediction. However, this process is computationally expensive, especially when the sequence length is long. Simply encoding the edited subsequence and integrating it to the original KV cache meets the temporal confusion problem, leading to significantly worse performance. We address this efficiency and accuracy trade-off by introducing \textbf{Positional \textbf{Integrity Encoding} (PIE). Building upon the rotary positional encoding, PIE first removes the rotary matrices in the Key cache that introduce temporal confusion and then reapplies the correct rotary matrices. This process ensures that positional relationships between tokens are correct and requires only a single round of matrix multiplication. We validate the effectiveness of PIE through extensive experiments on the RepoBench-C-8k dataset, utilizing DeepSeek-Coder models with 1.3B, 6.7B, and 33B parameters. Our evaluation includes three real-world coding tasks: code insertion, code deletion, and multi-place code editing. Results demonstrate that PIE reduces computational overhead by over 85% compared to the standard full recomputation approach across all model sizes and tasks while well approximating the model performance.

  • 6 authors
·
Jul 3, 2024

MIRA: Medical Time Series Foundation Model for Real-World Health Data

A unified foundation model for medical time series -- pretrained on open access and ethics board-approved medical corpora -- offers the potential to reduce annotation burdens, minimize model customization, and enable robust transfer across clinical institutions, modalities, and tasks, particularly in data-scarce or privacy-constrained environments. However, existing generalist time series foundation models struggle to handle medical time series data due to their inherent challenges, including irregular intervals, heterogeneous sampling rates, and frequent missing values. To address these challenges, we introduce MIRA, a unified foundation model specifically designed for medical time series forecasting. MIRA incorporates a Continuous-Time Rotary Positional Encoding that enables fine-grained modeling of variable time intervals, a frequency-specific mixture-of-experts layer that routes computation across latent frequency regimes to further promote temporal specialization, and a Continuous Dynamics Extrapolation Block based on Neural ODE that models the continuous trajectory of latent states, enabling accurate forecasting at arbitrary target timestamps. Pretrained on a large-scale and diverse medical corpus comprising over 454 billion time points collect from publicly available datasets, MIRA achieves reductions in forecasting errors by an average of 10% and 7% in out-of-distribution and in-distribution scenarios, respectively, when compared to other zero-shot and fine-tuned baselines. We also introduce a comprehensive benchmark spanning multiple downstream clinical tasks, establishing a foundation for future research in medical time series modeling.

  • 11 authors
·
Jun 9

The Nature of Mathematical Modeling and Probabilistic Optimization Engineering in Generative AI

In this paper, we give an in-depth analysis on the mathematical problem formulations and the probabilistic optimization explorations for some of the key components in Transformer model [33] in the field of generative AI. We explore and discuss some potential further enhancement for current state of the art methods for some key underlying technologies of generative AI models from algorithmic and probabilistic optimization perspective. In particular, we present an optimal solution for sub-word encoding (SWE) based on similar initial settings as that of byte-pair encoding (BPE) algorithm in [9] with similar objectives as that of WordPiece approach in [28, 31] to maximize the likelihood of the training data. We also present cross entropy optimization method to optimize hyperparameters for word2vec model [17]. In addition, we propose a factored combination of rotary positional encoding (RoPE) [32] and attention with linear biases (ALiBi) [23] with a harmonic series. We also present a probabilistic FlashAttention [6, 7] (PrFlashAttention) method with a probability distribution over block distances in the matrix to decide which block is likely to participate in a given round of attention computation while maintaining the lower triangle shape of the tensor for autoregressive language models by re-shaping the tensors. Finally, we present staircase adaptive quantization (SAQ) of key-value (KV) cache for multi-query attention (MQA) based on the framework presented in [16] to have gradual quantization degradation while achieving reasonable model quality and cost savings.

  • 1 authors
·
Oct 24, 2024 2

Dens3R: A Foundation Model for 3D Geometry Prediction

Recent advances in dense 3D reconstruction have led to significant progress, yet achieving accurate unified geometric prediction remains a major challenge. Most existing methods are limited to predicting a single geometry quantity from input images. However, geometric quantities such as depth, surface normals, and point maps are inherently correlated, and estimating them in isolation often fails to ensure consistency, thereby limiting both accuracy and practical applicability. This motivates us to explore a unified framework that explicitly models the structural coupling among different geometric properties to enable joint regression. In this paper, we present Dens3R, a 3D foundation model designed for joint geometric dense prediction and adaptable to a wide range of downstream tasks. Dens3R adopts a two-stage training framework to progressively build a pointmap representation that is both generalizable and intrinsically invariant. Specifically, we design a lightweight shared encoder-decoder backbone and introduce position-interpolated rotary positional encoding to maintain expressive power while enhancing robustness to high-resolution inputs. By integrating image-pair matching features with intrinsic invariance modeling, Dens3R accurately regresses multiple geometric quantities such as surface normals and depth, achieving consistent geometry perception from single-view to multi-view inputs. Additionally, we propose a post-processing pipeline that supports geometrically consistent multi-view inference. Extensive experiments demonstrate the superior performance of Dens3R across various dense 3D prediction tasks and highlight its potential for broader applications.

LAVIE: High-Quality Video Generation with Cascaded Latent Diffusion Models

This work aims to learn a high-quality text-to-video (T2V) generative model by leveraging a pre-trained text-to-image (T2I) model as a basis. It is a highly desirable yet challenging task to simultaneously a) accomplish the synthesis of visually realistic and temporally coherent videos while b) preserving the strong creative generation nature of the pre-trained T2I model. To this end, we propose LaVie, an integrated video generation framework that operates on cascaded video latent diffusion models, comprising a base T2V model, a temporal interpolation model, and a video super-resolution model. Our key insights are two-fold: 1) We reveal that the incorporation of simple temporal self-attentions, coupled with rotary positional encoding, adequately captures the temporal correlations inherent in video data. 2) Additionally, we validate that the process of joint image-video fine-tuning plays a pivotal role in producing high-quality and creative outcomes. To enhance the performance of LaVie, we contribute a comprehensive and diverse video dataset named Vimeo25M, consisting of 25 million text-video pairs that prioritize quality, diversity, and aesthetic appeal. Extensive experiments demonstrate that LaVie achieves state-of-the-art performance both quantitatively and qualitatively. Furthermore, we showcase the versatility of pre-trained LaVie models in various long video generation and personalized video synthesis applications.

  • 20 authors
·
Sep 26, 2023 3

EXAONE Path 2.5: Pathology Foundation Model with Multi-Omics Alignment

Cancer progression arises from interactions across multiple biological layers, especially beyond morphological and across molecular layers that remain invisible to image-only models. To capture this broader biological landscape, we present EXAONE Path 2.5, a pathology foundation model that jointly models histologic, genomic, epigenetic and transcriptomic modalities, producing an integrated patient representation that reflects tumor biology more comprehensively. Our approach incorporates three key components: (1) multimodal SigLIP loss enabling all-pairwise contrastive learning across heterogeneous modalities, (2) a fragment-aware rotary positional encoding (F-RoPE) module that preserves spatial structure and tissue-fragment topology in WSI, and (3) domain-specialized internal foundation models for both WSI and RNA-seq to provide biologically grounded embeddings for robust multimodal alignment. We evaluate EXAONE Path 2.5 against six leading pathology foundation models across two complementary benchmarks: an internal real-world clinical dataset and the Patho-Bench benchmark covering 80 tasks. Our framework demonstrates high data and parameter efficiency, achieving on-par performance with state-of-the-art foundation models on Patho-Bench while exhibiting the highest adaptability in the internal clinical setting. These results highlight the value of biologically informed multimodal design and underscore the potential of integrated genotype-to-phenotype modeling for next-generation precision oncology.

  • 7 authors
·
Dec 15

STAR: Scale-wise Text-conditioned AutoRegressive image generation

We introduce STAR, a text-to-image model that employs a scale-wise auto-regressive paradigm. Unlike VAR, which is constrained to class-conditioned synthesis for images up to 256times256, STAR enables text-driven image generation up to 1024times1024 through three key designs. First, we introduce a pre-trained text encoder to extract and adopt representations for textual constraints, enhancing details and generalizability. Second, given the inherent structural correlation across different scales, we leverage 2D Rotary Positional Encoding (RoPE) and tweak it into a normalized version, ensuring consistent interpretation of relative positions across token maps and stabilizing the training process. Third, we observe that simultaneously sampling all tokens within a single scale can disrupt inter-token relationships, leading to structural instability, particularly in high-resolution generation. To address this, we propose a novel stable sampling method that incorporates causal relationships into the sampling process, ensuring both rich details and stable structures. Compared to previous diffusion models and auto-regressive models, STAR surpasses existing benchmarks in fidelity, text-image consistency, and aesthetic quality, requiring just 2.21s for 1024times1024 images on A100. This highlights the potential of auto-regressive methods in high-quality image synthesis, offering new directions for the text-to-image generation.

  • 8 authors
·
Jun 15, 2024

EVA02-AT: Egocentric Video-Language Understanding with Spatial-Temporal Rotary Positional Embeddings and Symmetric Optimization

Egocentric video-language understanding demands both high efficiency and accurate spatial-temporal modeling. Existing approaches face three key challenges: 1) Excessive pre-training cost arising from multi-stage pre-training pipelines, 2) Ineffective spatial-temporal encoding due to manually split 3D rotary positional embeddings that hinder feature interactions, and 3) Imprecise learning objectives in soft-label multi-instance retrieval, which neglect negative pair correlations. In this paper, we introduce EVA02-AT, a suite of EVA02-based video-language foundation models tailored to egocentric video understanding tasks. EVA02-AT first efficiently transfers an image-based CLIP model into a unified video encoder via a single-stage pretraining. Second, instead of applying rotary positional embeddings to isolated dimensions, we introduce spatial-temporal rotary positional embeddings along with joint attention, which can effectively encode both spatial and temporal information on the entire hidden dimension. This joint encoding of spatial-temporal features enables the model to learn cross-axis relationships, which are crucial for accurately modeling motion and interaction in videos. Third, focusing on multi-instance video-language retrieval tasks, we introduce the Symmetric Multi-Similarity (SMS) loss and a novel training framework that advances all soft labels for both positive and negative pairs, providing a more precise learning objective. Extensive experiments on Ego4D, EPIC-Kitchens-100, and Charades-Ego under zero-shot and fine-tuning settings demonstrate that EVA02-AT achieves state-of-the-art performance across diverse egocentric video-language tasks with fewer parameters. Models with our SMS loss also show significant performance gains on multi-instance retrieval benchmarks. Our code and models are publicly available at https://github.com/xqwang14/EVA02-AT .

  • 3 authors
·
Jun 17

The Impact of Positional Encoding on Length Generalization in Transformers

Length generalization, the ability to generalize from small training context sizes to larger ones, is a critical challenge in the development of Transformer-based language models. Positional encoding (PE) has been identified as a major factor influencing length generalization, but the exact impact of different PE schemes on extrapolation in downstream tasks remains unclear. In this paper, we conduct a systematic empirical study comparing the length generalization performance of decoder-only Transformers with five different position encoding approaches including Absolute Position Embedding (APE), T5's Relative PE, ALiBi, and Rotary, in addition to Transformers without positional encoding (NoPE). Our evaluation encompasses a battery of reasoning and mathematical tasks. Our findings reveal that the most commonly used positional encoding methods, such as ALiBi, Rotary, and APE, are not well suited for length generalization in downstream tasks. More importantly, NoPE outperforms other explicit positional encoding methods while requiring no additional computation. We theoretically demonstrate that NoPE can represent both absolute and relative PEs, but when trained with SGD, it mostly resembles T5's relative PE attention patterns. Finally, we find that scratchpad is not always helpful to solve length generalization and its format highly impacts the model's performance. Overall, our work suggests that explicit position embeddings are not essential for decoder-only Transformers to generalize well to longer sequences.

  • 5 authors
·
May 30, 2023

Context-aware Rotary Position Embedding

Positional encoding is a vital component of Transformer architectures, enabling models to incorporate sequence order into self-attention mechanisms. Rotary Positional Embeddings (RoPE) have become a widely adopted solution due to their compatibility with relative position encoding and computational efficiency. However, RoPE relies on static, input-independent sinusoidal frequency patterns, limiting its ability to model context-sensitive relationships. In this work, we propose CARoPE (Context-Aware Rotary Positional Embedding), a novel generalization of RoPE that dynamically generates head-specific frequency patterns conditioned on token embeddings. This design introduces token- and context-sensitive positional representations while preserving RoPE efficiency and architectural simplicity. CARoPE computes input-dependent phase shifts using a bounded transformation of token embeddings and integrates them into the rotary mechanism across attention heads. We evaluate CARoPE on the FineWeb-Edu-10B dataset using GPT-2 variants trained on next-token prediction tasks. Experimental results show that CARoPE consistently outperforms RoPE and other common positional encoding baselines, achieving significantly lower perplexity, even at longer context lengths. Additionally, CARoPE enables faster training throughput without sacrificing model stability. These findings demonstrate that CARoPE offers a scalable, expressive, and efficient upgrade to existing positional encoding strategies in Transformer models.

  • 3 authors
·
Jul 30

Mitigating Object Hallucination via Concentric Causal Attention

Recent Large Vision Language Models (LVLMs) present remarkable zero-shot conversational and reasoning capabilities given multimodal queries. Nevertheless, they suffer from object hallucination, a phenomenon where LVLMs are prone to generate textual responses not factually aligned with image inputs. Our pilot study reveals that object hallucination is closely tied with Rotary Position Encoding (RoPE), a widely adopted positional dependency modeling design in existing LVLMs. Due to the long-term decay in RoPE, LVLMs tend to hallucinate more when relevant visual cues are distant from instruction tokens in the multimodal input sequence. Additionally, we observe a similar effect when reversing the sequential order of visual tokens during multimodal alignment. Our tests indicate that long-term decay in RoPE poses challenges to LVLMs while capturing visual-instruction interactions across long distances. We propose Concentric Causal Attention (CCA), a simple yet effective positional alignment strategy that mitigates the impact of RoPE long-term decay in LVLMs by naturally reducing relative distance between visual and instruction tokens. With CCA, visual tokens can better interact with instruction tokens, thereby enhancing model's perception capability and alleviating object hallucination. Without bells and whistles, our positional alignment method surpasses existing hallucination mitigation strategies by large margins on multiple object hallucination benchmarks.

  • 4 authors
·
Oct 21, 2024 2

Mavors: Multi-granularity Video Representation for Multimodal Large Language Model

Long-context video understanding in multimodal large language models (MLLMs) faces a critical challenge: balancing computational efficiency with the retention of fine-grained spatio-temporal patterns. Existing approaches (e.g., sparse sampling, dense sampling with low resolution, and token compression) suffer from significant information loss in temporal dynamics, spatial details, or subtle interactions, particularly in videos with complex motion or varying resolutions. To address this, we propose Mavors, a novel framework that introduces Multi-granularity video representation for holistic long-video modeling. Specifically, Mavors directly encodes raw video content into latent representations through two core components: 1) an Intra-chunk Vision Encoder (IVE) that preserves high-resolution spatial features via 3D convolutions and Vision Transformers, and 2) an Inter-chunk Feature Aggregator (IFA) that establishes temporal coherence across chunks using transformer-based dependency modeling with chunk-level rotary position encodings. Moreover, the framework unifies image and video understanding by treating images as single-frame videos via sub-image decomposition. Experiments across diverse benchmarks demonstrate Mavors' superiority in maintaining both spatial fidelity and temporal continuity, significantly outperforming existing methods in tasks requiring fine-grained spatio-temporal reasoning.

  • 15 authors
·
Apr 14 2

Extending LLMs' Context Window with 100 Samples

Large Language Models (LLMs) are known to have limited extrapolation ability beyond their pre-trained context window, constraining their application in downstream tasks with lengthy inputs. Recent studies have sought to extend LLMs' context window by modifying rotary position embedding (RoPE), a popular position encoding method adopted by well-known LLMs such as LLaMA, PaLM, and GPT-NeoX. However, prior works like Position Interpolation (PI) and YaRN are resource-intensive and lack comparative experiments to assess their applicability. In this work, we identify the inherent need for LLMs' attention entropy (i.e. the information entropy of attention scores) to maintain stability and introduce a novel extension to RoPE which combines adjusting RoPE's base frequency and scaling the attention logits to help LLMs efficiently adapt to a larger context window. We validate the superiority of our method in both fine-tuning performance and robustness across different context window sizes on various context-demanding tasks. Notably, our method extends the context window of LLaMA-2-7B-Chat to 16,384 with only 100 samples and 6 training steps, showcasing extraordinary efficiency. Finally, we also explore how data compositions and training curricula affect context window extension for specific downstream tasks, suggesting fine-tuning LLMs with lengthy conversations as a good starting point. We release our code and SFT data at https://github.com/GAIR-NLP/Entropy-ABF.

  • 3 authors
·
Jan 13, 2024 1

DRoPE: Directional Rotary Position Embedding for Efficient Agent Interaction Modeling

Accurate and efficient modeling of agent interactions is essential for trajectory generation, the core of autonomous driving systems. Existing methods, scene-centric, agent-centric, and query-centric frameworks, each present distinct advantages and drawbacks, creating an impossible triangle among accuracy, computational time, and memory efficiency. To break this limitation, we propose Directional Rotary Position Embedding (DRoPE), a novel adaptation of Rotary Position Embedding (RoPE), originally developed in natural language processing. Unlike traditional relative position embedding (RPE), which introduces significant space complexity, RoPE efficiently encodes relative positions without explicitly increasing complexity but faces inherent limitations in handling angular information due to periodicity. DRoPE overcomes this limitation by introducing a uniform identity scalar into RoPE's 2D rotary transformation, aligning rotation angles with realistic agent headings to naturally encode relative angular information. We theoretically analyze DRoPE's correctness and efficiency, demonstrating its capability to simultaneously optimize trajectory generation accuracy, time complexity, and space complexity. Empirical evaluations compared with various state-of-the-art trajectory generation models, confirm DRoPE's good performance and significantly reduced space complexity, indicating both theoretical soundness and practical effectiveness. The video documentation is available at https://drope-traj.github.io/.

  • 10 authors
·
Mar 19