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Aug 3

From Tokens to Blocks: A Block-Diffusion Perspective on Molecular Generation

Drug discovery can be viewed as a combinatorial search over an immense chemical space, motivating the development of deep generative models for de novo molecular design. Among these, GPT-based molecular language models (MLM) have shown strong molecular design performance by learning chemical syntax and semantics from large-scale data. However, existing MLMs face two fundamental limitations: they inadequately capture the graph-structured nature of molecules when formulated as next-token prediction problems, and they typically lack explicit mechanisms for target-aware generation. Here, we propose SoftMol, a unified framework that co-designs molecular representation, model architecture, and search strategy for target-aware molecular generation. SoftMol introduces soft fragments, a rule-free block representation of SMILES that enables diffusion-native modeling, and develops SoftBD, the first block-diffusion molecular language model that combines local bidirectional diffusion with autoregressive generation under molecular structural constraints. To favor generated molecules with high drug-likeness and synthetic accessibility, SoftBD is trained on a carefully curated dataset named ZINC-Curated. SoftMol further integrates a gated Monte Carlo tree search to assemble fragments in a target-aware manner. Experimental results show that, compared with current state-of-the-art models, SoftMol achieves 100% chemical validity, improves binding affinity by 9.7%, yields a 2-3x increase in molecular diversity, and delivers a 6.6x speedup in inference efficiency. Code is available at https://github.com/szu-aicourse/softmol

Target-Aware Video Diffusion Models

We present a target-aware video diffusion model that generates videos from an input image in which an actor interacts with a specified target while performing a desired action. The target is defined by a segmentation mask and the desired action is described via a text prompt. Unlike existing controllable image-to-video diffusion models that often rely on dense structural or motion cues to guide the actor's movements toward the target, our target-aware model requires only a simple mask to indicate the target, leveraging the generalization capabilities of pretrained models to produce plausible actions. This makes our method particularly effective for human-object interaction (HOI) scenarios, where providing precise action guidance is challenging, and further enables the use of video diffusion models for high-level action planning in applications such as robotics. We build our target-aware model by extending a baseline model to incorporate the target mask as an additional input. To enforce target awareness, we introduce a special token that encodes the target's spatial information within the text prompt. We then fine-tune the model with our curated dataset using a novel cross-attention loss that aligns the cross-attention maps associated with this token with the input target mask. To further improve performance, we selectively apply this loss to the most semantically relevant transformer blocks and attention regions. Experimental results show that our target-aware model outperforms existing solutions in generating videos where actors interact accurately with the specified targets. We further demonstrate its efficacy in two downstream applications: video content creation and zero-shot 3D HOI motion synthesis.

  • 2 authors
·
Mar 24, 2025 2

LCMamNet: A Lightweight Cross-scale Mamba Network for Infrared Small Target Detection

Infrared small target detection (IRSTD) is important for low-altitude perception, unmanned-system warning, and security monitoring. However, weak targets in infrared imagery usually occupy only a few pixels and are easily submerged by cloud clutter, ground edges, and bright noise, making it difficult for lightweight segmentation-based methods to preserve local target structures while suppressing background interference. To address these challenges, we propose LCMamNet, a lightweight cross-scale Mamba network that progressively enhances local target structures, interacts cross-scale context in a latent space, and restores spatial details with background suppression. Specifically, a compact hierarchical encoder with cross-shaped directional bottleneck residual (CDBR) blocks strengthens direction-sensitive target structures under a small computation budget. A latent dense cross-scale fusion (LDCF) module then performs dense all-level interaction through bidirectional Mamba modeling and reorganizes the interacted features into stable hierarchical semantics. Finally, a progressive decoder selectively recovers shallow spatial details while suppressing irrelevant background textures. Extensive experiments on IRSTD-1k, NUAA-SIRST, and NUDT-SIRST show that the proposed network achieves mIoU scores of 71.25\%, 79.60\%, and 95.58\%, respectively, with only 1.175M parameters and 6.91 GFLOPs. It also runs with a mean inference latency of 6.62 ms, and deployment results on an NVIDIA Jetson Orin NX 16G SUPER further demonstrate its practical potential for real-time edge inference. The code and checkpoints are publicly available at https://github.com/Haoyu096/LCMamNet.

  • 3 authors
·
Jul 26

ProxylessNAS: Direct Neural Architecture Search on Target Task and Hardware

Neural architecture search (NAS) has a great impact by automatically designing effective neural network architectures. However, the prohibitive computational demand of conventional NAS algorithms (e.g. 10^4 GPU hours) makes it difficult to directly search the architectures on large-scale tasks (e.g. ImageNet). Differentiable NAS can reduce the cost of GPU hours via a continuous representation of network architecture but suffers from the high GPU memory consumption issue (grow linearly w.r.t. candidate set size). As a result, they need to utilize~proxy tasks, such as training on a smaller dataset, or learning with only a few blocks, or training just for a few epochs. These architectures optimized on proxy tasks are not guaranteed to be optimal on the target task. In this paper, we present ProxylessNAS that can directly learn the architectures for large-scale target tasks and target hardware platforms. We address the high memory consumption issue of differentiable NAS and reduce the computational cost (GPU hours and GPU memory) to the same level of regular training while still allowing a large candidate set. Experiments on CIFAR-10 and ImageNet demonstrate the effectiveness of directness and specialization. On CIFAR-10, our model achieves 2.08\% test error with only 5.7M parameters, better than the previous state-of-the-art architecture AmoebaNet-B, while using 6times fewer parameters. On ImageNet, our model achieves 3.1\% better top-1 accuracy than MobileNetV2, while being 1.2times faster with measured GPU latency. We also apply ProxylessNAS to specialize neural architectures for hardware with direct hardware metrics (e.g. latency) and provide insights for efficient CNN architecture design.

  • 3 authors
·
Dec 2, 2018

VLSM-Adapter: Finetuning Vision-Language Segmentation Efficiently with Lightweight Blocks

Foundation Vision-Language Models (VLMs) trained using large-scale open-domain images and text pairs have recently been adapted to develop Vision-Language Segmentation Models (VLSMs) that allow providing text prompts during inference to guide image segmentation. If robust and powerful VLSMs can be built for medical images, it could aid medical professionals in many clinical tasks where they must spend substantial time delineating the target structure of interest. VLSMs for medical images resort to fine-tuning base VLM or VLSM pretrained on open-domain natural image datasets due to fewer annotated medical image datasets; this fine-tuning is resource-consuming and expensive as it usually requires updating all or a significant fraction of the pretrained parameters. Recently, lightweight blocks called adapters have been proposed in VLMs that keep the pretrained model frozen and only train adapters during fine-tuning, substantially reducing the computing resources required. We introduce a novel adapter, VLSM-Adapter, that can fine-tune pretrained vision-language segmentation models using transformer encoders. Our experiments in widely used CLIP-based segmentation models show that with only 3 million trainable parameters, the VLSM-Adapter outperforms state-of-the-art and is comparable to the upper bound end-to-end fine-tuning. The source code is available at: https://github.com/naamiinepal/vlsm-adapter.

  • 4 authors
·
May 9, 2024

Is Reinforcement Learning (Not) for Natural Language Processing: Benchmarks, Baselines, and Building Blocks for Natural Language Policy Optimization

We tackle the problem of aligning pre-trained large language models (LMs) with human preferences. If we view text generation as a sequential decision-making problem, reinforcement learning (RL) appears to be a natural conceptual framework. However, using RL for LM-based generation faces empirical challenges, including training instability due to the combinatorial action space, as well as a lack of open-source libraries and benchmarks customized for LM alignment. Thus, a question rises in the research community: is RL a practical paradigm for NLP? To help answer this, we first introduce an open-source modular library, RL4LMs (Reinforcement Learning for Language Models), for optimizing language generators with RL. The library consists of on-policy RL algorithms that can be used to train any encoder or encoder-decoder LM in the HuggingFace library (Wolf et al. 2020) with an arbitrary reward function. Next, we present the GRUE (General Reinforced-language Understanding Evaluation) benchmark, a set of 6 language generation tasks which are supervised not by target strings, but by reward functions which capture automated measures of human preference.GRUE is the first leaderboard-style evaluation of RL algorithms for NLP tasks. Finally, we introduce an easy-to-use, performant RL algorithm, NLPO (Natural Language Policy Optimization)} that learns to effectively reduce the combinatorial action space in language generation. We show 1) that RL techniques are generally better than supervised methods at aligning LMs to human preferences; and 2) that NLPO exhibits greater stability and performance than previous policy gradient methods (e.g., PPO (Schulman et al. 2017)), based on both automatic and human evaluations.

  • 8 authors
·
Oct 3, 2022 1

Speculative Decoding for Autoregressive Video Generation

Autoregressive video diffusion is emerging as a promising paradigm for streaming video synthesis, with step distillation serving as the primary means of accelerating inference. Whether speculative decoding, the dominant acceleration strategy for large language models, can be effectively adapted to autoregressive video generation remains an open question, because video blocks are continuous spatiotemporal tensors with no token-level distribution for exact rejection sampling. We introduce SDVG, which brings speculative decoding to block-based autoregressive video diffusion by replacing token verification with an image-quality router. A 1.3B drafter proposes candidate blocks via four denoising steps; each block is VAE-decoded and scored by ImageReward using worst-frame aggregation--taking the minimum per-frame reward to catch single-frame artifacts that averaging would mask. Blocks scoring above a fixed threshold tau are accepted into the 14B target's KV cache; the rest are regenerated by the target. Two additional design choices prove critical: the first block is always force-rejected to anchor scene composition, and tau serves as a single knob that traces a smooth quality-speed Pareto frontier. On 1003 MovieGenVideoBench prompts (832x480), SDVG retains 98.1% of target-only VisionReward quality (0.0773 vs. 0.0788) at a 1.59x speedup with tau=-0.7, and reaches 2.09x at 95.7% quality retention--while consistently outperforming draft-only generation by over +17%. The framework is training-free, requires no architectural changes, and can be seamlessly integrated into existing autoregressive video generation pipelines.

RuC: HDL-Agnostic Rule Completion Benchmark Generation

Large Language Models (LLMs) have rapidly improved in performance across code-related tasks, making their integration into Register Transfer Level (RTL) development increasingly attractive. Mimicking the behavior of inline code assistants, many benchmarks evaluate LLMs' capabilities in code completion, either assessing the generation of entire hardware modules or the completion of a single line within a module. However both of these approaches lack the ability to control the granularity of the code-completion sample size and the syntactic range of completions. To overcome these limitations, we present a framework for language-agnostic rule completion (RuC), a grammar-driven, rule-selectable benchmark generator that automatically produces RTL code-completion tasks from a set of input hardware description sources. RuC uses the target Hardware Description Language (HDL) grammar to mask syntactically defined code regions and prompts a model to regenerate them using the surrounding unmasked code as context, enabling a controlled and scalable evaluation of the domain-specific model's code-understanding capabilities, ranging from assignments to the reconstruction of entire logic blocks. We use RuC to generate two SystemVerilog rule-completion benchmarks from the Tiny Tapeout shuttle TT07 and the CVE2 RISC-V core to demonstrate RuC's applicability to a broad range of designs, and conduct a comparative study of the code completion capabilities of modern open-source LLMs across diverse settings. Results indicate that completion performance strongly depends on the model type, the grammatical structure of the masked region, and the prompting strategy. Specifically, the highest scores are obtained with Fill-in-the-Middle (FIM) prompting. These findings highlight the value of grammar-driven, arbitrarily granular benchmarks for meaningful evaluation of LLM capabilities in RTL development workflows.

  • 8 authors
·
Apr 29

SciPaths: Forecasting Pathways to Scientific Discovery

Scientific progress depends on sequences of enabling contributions, yet existing AI4Science benchmarks largely focus on citation prediction, literature retrieval, or idea generation rather than the dependencies that make progress possible. In this paper, we introduce discovery pathway forecasting: given a target scientific contribution and the prior literature available at a specified time, the task is to (1) identify the enabling contributions required to realize it and (2) ground each in prior work when such prior work exists. We present SciPaths, a benchmark of 262 expert-annotated gold pathways and 2,444 silver pathways constructed from machine learning and natural language processing papers, where each pathway records enabling contributions, roles, rationales, and prior-work groundings or unmapped decisions. Evaluating frontier and open-weight language models, we find that the best model reaches only 0.189 F1 under strict semantic matching, with core methodological dependencies hardest to recover. Prior-work grounding improves substantially when gold enabling contributions are provided, showing that decomposition quality is a major bottleneck for end-to-end pathway recovery. SciPaths therefore shifts evaluation toward a missing capability in scientific forecasting: reasoning backward from a target contribution to the enabling scientific building blocks and prior-work dependencies that make it feasible.

  • 7 authors
·
May 13

Draft-OPD: On-Policy Distillation for Speculative Draft Models

Speculative decoding accelerates large language model inference by pairing a target model with a lightweight draft model whose proposed tokens are verified in parallel. A common way to build draft models, like EAGLE3 or DFlash is supervised fine-tuning (SFT) on target-generated trajectories. However, we observe that SFT quickly plateaus: the draft model's acceptance length on test data stops improving. The reason is an offline-to-inference mismatch: In SFT, the drafter learns from fixed target-generated trajectories, whereas during speculative decoding it is evaluated on blocks proposed under its own policy. This motivates on-policy distillation (OPD), where the target model supervises the drafter on draft-induced states. Yet OPD remains difficult for draft models, as they cannot reliably roll out complete sequences independently, whereas target-assisted generation makes the collected sequences follow the target distribution and thus eliminates the on-policy signal. We therefore propose Draft-OPD, which uses target-assisted rollout for stable continuations and replays drafting from the verification-exposed error positions. This allows the drafter to learn from target feedback on both accepted and rejected proposals, focusing training on the draft-induced errors that limit speculative acceptance. Experiments show that Draft-OPD achieves over 5times lossless acceleration for thinking models across diverse tasks, improving over EAGLE-3 and DFlash by 23\% and 13\%.

  • 11 authors
·
May 27 2

Sol-Attn: Accelerating Video Generation Inference via On-the-Fly Attention Sparsification

Diffusion transformers are essential for high-fidelity video generation, but long token sequences make attention a dominant inference bottleneck. Training-free dynamic sparse attention alleviates this bottleneck by computing only selected key-value blocks, yet existing methods struggle to sparsify attention both efficiently and accurately for two reasons: (1) Rigid, unpredictable, and costly routing: selecting a fixed fraction of top-ranked blocks by proxy score imposes fixed budgets, whereas retaining blocks to reach a target cumulative proxy probability mass yields dynamic but potentially imbalanced budgets; both incur non-negligible overhead from computing and materializing proxy scores. (2) Lossy keep-or-drop sparsification: unselected blocks are discarded entirely, degrading accuracy under aggressive sparsity. These limitations motivate cheaper dynamic-budget routing while limiting accuracy degradation. In this paper, we introduce training-free Sol-Attn (Sparsifying online attention), which unifies dynamic routing, sparse computation, and approximation correction in a single online-softmax pass, achieving a better accuracy-efficiency trade-off in sparse attention. The core of Sol-Attn is on-the-fly block thresholding with proxy-score reuse, which selects critical blocks by comparing block proxy scores against a threshold during online softmax. This design enables dynamic yet controllable block budgets without materializing the proxy map, while directly reusing the proxy scores of unselected blocks to approximate their contribution. Experiments across image and video generation tasks show that Sol-Attn advances the quality-efficiency frontier of training-free sparse attention, delivering 2.1 times and 2.3 times end-to-end speedups for video generation and editing, respectively, while preserving visual quality.

nvidia NVIDIA
·
Jul 26 3

Graph Memory Transformer (GMT)

We investigate whether the Feed-Forward Network (FFN) sublayer in a decoder-only transformer can be replaced by an explicit learned memory graph while preserving the surrounding autoregressive architecture. The proposed Graph Memory Transformer (GMT) keeps causal self-attention intact, but replaces the usual per-token FFN transformation with a memory cell that routes token representations over a learned bank of centroids connected by a learned directed transition matrix. In the base GMT v7 instantiation studied here, each of 16 transformer blocks contains 128 centroids, a 128 * 128 edge matrix, gravitational source routing, token-conditioned target selection, and a gated displacement readout. The cell therefore returns movement from an estimated source memory state toward a target memory state, rather than a retrieved value. The resulting model is a fully decoder-only language model with 82.2M trainable parameters and no dense FFN sublayers, compared with a 103.0M-parameter dense GPT-style baseline used in the evaluation. The base v7 model trains stably and exposes centroid usage, transition structure, and source-to-target movement as directly inspectable quantities of the forward computation. It remains behind the larger dense baseline in validation loss and perplexity (3.5995/36.58 vs. 3.2903/26.85), while showing close zero-shot benchmark behavior under the evaluated setting. These results are not intended as a state-of-the-art claim; they support the viability and structural interpretability of replacing dense within-token transformation with graph-mediated memory navigation. Broader scaling, optimized kernels, and more extensive benchmark evaluation are left for subsequent work.

  • 2 authors
·
Apr 25

BAP v2: An Enhanced Task Framework for Instruction Following in Minecraft Dialogues

Developing interactive agents that can understand language, perceive their surroundings, and act within the physical world is a long-standing goal of AI research. The Minecraft Collaborative Building Task (MCBT) (Narayan-Chen, Jayannavar, and Hockenmaier 2019), a two-player game in which an Architect (A) instructs a Builder (B) to construct a target structure in a simulated 3D Blocks World environment, offers a rich platform to work towards this goal. In this work, we focus on the Builder Action Prediction (BAP) subtask: predicting B's actions in a multimodal game context (Jayannavar, Narayan-Chen, and Hockenmaier 2020) - a challenging testbed for grounded instruction following, with limited training data. We holistically re-examine this task and introduce BAP v2 to address key challenges in evaluation, training data, and modeling. Specifically, we define an enhanced evaluation benchmark, featuring a cleaner test set and fairer, more insightful metrics that also reveal spatial reasoning as the primary performance bottleneck. To address data scarcity and to teach models basic spatial skills, we generate different types of synthetic MCBT data. We observe that current, LLM-based SOTA models trained on the human BAP dialogues fail on these simpler, synthetic BAP ones, but show that training models on this synthetic data improves their performance across the board. We also introduce a new SOTA model, Llama-CRAFTS, which leverages richer input representations, and achieves an F1 score of 53.0 on the BAP v2 task and strong performance on the synthetic data. While this result marks a notable 6 points improvement over previous work, it also underscores the task's remaining difficulty, establishing BAP v2 as a fertile ground for future research, and providing a useful measure of the spatial capabilities of current text-only LLMs in such embodied tasks.

  • 9 authors
·
Jan 18, 2025 1

Towards Generalization of Block Attention via Automatic Segmentation and Block Distillation

Block attention, which processes the input as separate blocks that cannot attend to one another, offers significant potential to improve KV cache reuse in long-context scenarios such as Retrieval-Augmented Generation (RAG). However, its broader application is hindered by two key challenges: the difficulty of segmenting input text into meaningful, self-contained blocks, and the inefficiency of existing block fine-tuning methods that risk degrading performance. To address these, we first construct SemanticSeg, a large and diverse semantic segmentation dataset containing over 30k instances across 16 categories-including books, code, web text, and conversations with text lengths ranging from 2k to 32k. Using this dataset, we train a lightweight segmenter to automatically partition text into human-instinct-aligned blocks with controllable granularity. Second, we propose block distillation, a training framework that is more efficient than block fine-tuning, which uses a frozen full-attention teacher model to guide the block-attention student. This framework integrates three novel components: block sink tokens to mitigate information loss at block boundaries, block dropout to leverage training signals from all blocks, and token-level loss weighting to focus learning on block-attention-sensitive tokens. Experiments across multiple models and benchmarks demonstrate that our segmenter outperforms heuristic and statistical baselines, and block distillation achieves near-full-attention performance under block attention, establishing a practical and scalable pathway for deploying block attention.

  • 8 authors
·
May 14

FlashBlock: Attention Caching for Efficient Long-Context Block Diffusion

Generating long-form content, such as minute-long videos and extended texts, is increasingly important for modern generative models. Block diffusion improves inference efficiency via KV caching and block-wise causal inference and has been widely adopted in diffusion language models and video generation. However, in long-context settings, block diffusion still incurs substantial overhead from repeatedly computing attention over a growing KV cache. We identify an underexplored property of block diffusion: cross-step redundancy of attention within a block. Our analysis shows that attention outputs from tokens outside the current block remain largely stable across diffusion steps, while block-internal attention varies significantly. Based on this observation, we propose FlashBlock, a cached block-external attention mechanism that reuses stable attention output, reducing attention computation and KV cache access without modifying the diffusion process. Moreover, FlashBlock is orthogonal to sparse attention and can be combined as a complementary residual reuse strategy, substantially improving model accuracy under aggressive sparsification. Experiments on diffusion language models and video generation demonstrate up to 1.44times higher token throughput and up to 1.6times reduction in attention time, with negligible impact on generation quality. Project page: https://caesarhhh.github.io/FlashBlock/.

  • 3 authors
·
Feb 4