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Nov 11

RaZeR: Pushing the Limits of NVFP4 Quantization with Redundant Zero Remapping

The recently introduced NVFP4 format demonstrates remarkable performance and memory benefits for quantized large language model (LLM) inference. However, we observe two types of redundancy in NVFP4 encoding: (1) The FP4 element format naturally exposes an unused quantization value due to its sign-magnitude representation that contains both positive and negative zeros. (2) The FP8 block scaling factor has an unused sign bit because it is always positive. Additionally, we find that LLM weights are more tolerant to a lower-precision block scaling factor. Based on these observations, we propose Redundant Zero Remapping (RaZeR), an enhanced numerical format that pushes the limits of NVFP4 for more accurate LLM quantization under the same memory footprint. RaZeR leverages the redundant bits of the block scaling factor to adaptively remap the redundant FP4 zero to additional quantization values with improved accuracy. To demonstrate the practicality of RaZeR, we design efficient GPU kernels for RaZeR-quantized LLM inference and propose novel hardware to natively support this. Extensive experiments validate RaZeR's superior performance for 4-bit LLM quantization. For example, relative to native NVFP4, RaZeR reduces the average perplexity loss by 34.6% and 31.2% under weight-only and weight-activation quantization, respectively. Code is available at: https://github.com/yc2367/NVFP4-RaZeR.

  • 9 authors
·
Jan 30

DuQuant++: Fine-grained Rotation Enhances Microscaling FP4 Quantization

The MXFP4 microscaling format, which partitions tensors into blocks of 32 elements sharing an E8M0 scaling factor, has emerged as a promising substrate for efficient LLM inference, backed by native hardware support on NVIDIA Blackwell Tensor Cores. However, activation outliers pose a unique challenge under this format: a single outlier inflates the shared block scale, compressing the effective dynamic range of the remaining elements and causing significant quantization error. Existing rotation-based remedies, including randomized Hadamard and learnable rotations, are data-agnostic and therefore unable to specifically target the channels where outliers concentrate. We propose DuQuant++, which adapts the outlier-aware fine-grained rotation of DuQuant to the MXFP4 format by aligning the rotation block size with the microscaling group size (B{=}32). Because each MXFP4 group possesses an independent scaling factor, the cross-block variance issue that necessitates dual rotations and a zigzag permutation in the original DuQuant becomes irrelevant, enabling DuQuant++ to replace the entire pipeline with a single outlier-aware rotation, which halves the online rotation cost while simultaneously smoothing the weight distribution. Extensive experiments on the LLaMA-3 family under MXFP4 W4A4 quantization show that DuQuant++ consistently achieves state-of-the-art performance. Our code is available at https://github.com/Hsu1023/DuQuant-v2.

  • 10 authors
·
Apr 20

HiFloat4 Format for Language Model Pre-training on Ascend NPUs

Large foundation models have become central to modern machine learning, with performance scaling predictably with model size and data. However, training and deploying such models incur substantial computational and memory costs, motivating the development of low-precision training techniques. Recent work has demonstrated that 4-bit floating-point (FP4) formats--such as MXFP4 and NVFP4--can be successfully applied to linear GEMM operations in large language models (LLMs), achieving up to 4x improvements in compute throughput and memory efficiency compared to higher-precision baselines. In this work, we investigate the recently proposed HiFloat4 FP4 format for Huawei Ascend NPUs and systematically compare it with MXFP4 in large-scale training settings. All experiments are conducted on Ascend NPU clusters, with linear and expert GEMM operations performed entirely in FP4 precision. We evaluate both dense architectures (e.g., Pangu and LLaMA-style models) and mixture-of-experts (MoE) models, where both standard linear layers and expert-specific GEMMs operate in FP4. Furthermore, we explore stabilization techniques tailored to FP4 training that significantly reduce numerical degradation, maintaining relative error within 1% of full-precision baselines while preserving the efficiency benefits of 4-bit computation. Our results provide a comprehensive empirical study of FP4 training on NPUs and highlight the practical trade-offs between FP4 formats in large-scale dense and MoE models.

  • 25 authors
·
Apr 8

Diagnosing FP4 inference: a layer-wise and block-wise sensitivity analysis of NVFP4 and MXFP4

Quantization addresses the high resource demand for large language models (LLMs) by alleviating memory pressure and bandwidth congestion and providing significantly scaled compute power with a tolerable impact on accuracy. Four-bit floating point (FP4), the lowest-precision format that preserves essential numerical properties such as exponent and sign, has begun to be adopted in cutting-edge architectures, including Blackwell and AMD CDNA, to support LLM quantization and reduce deployment costs. Although aggressive quantization can yield efficiency gains, the quantization sensitivity of within-transformer layers and whether these sensitivities generalize across existing FP4 formats and model scales remain underexplored. To elucidate quantization sensitivity, this study conducts a systematic analysis of two FP4 formats, MXFP4 and NVFP4, across three Qwen2.5 model scales (0.5B, 7B, and 14B), using controlled component-wise and block-wise isolation methodologies. We observe that MLP up- and down-projection layers consistently dominate in terms of sensitivity, while gate and attention projections are moderately and substantially less sensitive to FP4 quantization, respectively. We further find that sensitivity does not universally localize to the final blocks, but early blocks can be highly sensitive, particularly under MXFP4. Our results provide a diagnostic characterization of the inference behavior of FP4 across components, depths, and FP4 formats.

  • 3 authors
·
Mar 4

FMBench: Adaptive Large Language Model Output Formatting

Producing outputs that satisfy both semantic intent and format constraints is essential for deploying large language models in user-facing and system-integrated workflows. In this work, we focus on Markdown formatting, which is ubiquitous in assistants, documentation, and tool-augmented pipelines but still prone to subtle, hard-to-detect errors (e.g., broken lists, malformed tables, inconsistent headings, and invalid code blocks) that can significantly degrade downstream usability. We present FMBench, a benchmark for adaptive Markdown output formatting that evaluates models under a wide range of instruction-following scenarios with diverse structural requirements. FMBench emphasizes real-world formatting behaviors such as multi-level organization, mixed content (natural language interleaved with lists/tables/code), and strict adherence to user-specified layout constraints. To improve Markdown compliance without relying on hard decoding constraints, we propose a lightweight alignment pipeline that combines supervised fine-tuning (SFT) with reinforcement learning fine-tuning. Starting from a base model, we first perform SFT on instruction-response pairs, and then optimize a composite objective that balances semantic fidelity with structural correctness. Experiments on two model families (OpenPangu and Qwen) show that SFT consistently improves semantic alignment, while reinforcement learning provides additional gains in robustness to challenging Markdown instructions when initialized from a strong SFT policy. Our results also reveal an inherent trade-off between semantic and structural objectives, highlighting the importance of carefully designed rewards for reliable formatted generation. Code is available at: https://github.com/FudanCVL/FMBench.

  • 3 authors
·
Feb 5

Transforms for LLM Quantization: The Great Inversion and Format Co-Design

Most competitive 4-bit LLM research pipelines now open the same way: apply a linear, function-preserving transform (rotation, scaling, permutation, non-orthogonal affine) so the outlier mass sits more favorably against the group scales, and only then round. Yet we are aware of no survey dedicated to this transform stage, and its literature is quietly re-deriving an older theory. We identify and formalize the principle that organizes it, the Great Inversion: allocation-flexible coding rewards energy concentration, whereas the grouped shared-scale quantization a deployed matrix instruction performs rewards within-group flattening. Classical transform coding (1963: decorrelate, allocate bits, quantize) spends different bits per coordinate at a fixed total rate; for a Gaussian source at high rate the Karhunen-Loeve transform's concentration minimizes distortion. A deployed operand tile instead carries one absolute-maximum scale per group and equal bits everywhere, with no allocation; on a uniform grid that objective rewards flattening, approached by Hadamard incoherence. We prove that opposition under within-group majorization: the prescriptions point in opposite directions, each backed by a proof against its own objective, and for a generic spectrum no optimality guarantee transfers. A second axis is the number format: the non-uniform FP4 grid makes flattening buy less, MXFP4's power-of-two block scale still rewards a rotation confined to that block, and NVFP4's mantissa-carrying scale largely removes that pull, so the target pole depends jointly on allocation regime and format. We survey 200 works to a June 2026 cutoff; classify 43 transform methods by structure, data-awareness, searched-versus-constructed, and runtime cost; record, where reported, how they compose with GPTQ rounding; distill a first-choice guide by deployment regime; and close with the open problems it exposes.

  • 1 authors
·
Aug 24

HiFloat4 Format for End-To-End Reinforcement Learning Post-Training of Large Language Models

We present, to our knowledge, the first end-to-end FP4 RL post-training, in which both the rollout and training policies, including their forward and backward passes, operate at 4-bit precision. A systematic study reveals that the dominant source of degradation in FP4 RL is not training-side quantization error but rollout activation quantization: outliers stretch the dynamic range so far that a large number of activation values underflow to zero under FP4. Counterintuitively, restoring the training policy to higher precision while keeping the rollout in FP4 makes accuracy worse than full FP4 baseline, exposing rollout-training mismatch as the principal failure mode and ruling out standard pretraining-style fixes. We address this with Rollout Residual Quantization (Rollout-ResQ): a single residual correction term constrained to a hardware-friendly sparsity pattern, added only to the FP4 rollout matmul -- a lightweight correction that recovers most of the precision lost to outlier-driven underflow without inflating the rollout's compute footprint. On Qwen2.5-3B and Qwen2.5-Math-7B, Rollout-ResQ paired with the HiFloat4 (HiF4) format -- whose three-level hierarchical scaling preserves resolution under FP4's tight 4-bit budget -- closes the accuracy gap to BF16 from 4.9% to 1.1%, bringing fully quantized FP4 RL within striking distance of full precision. Applied to the open-standard MXFP4, the same recipe narrows the gap from 13.6% to 5.3%, revealing that FP4 format choice is a key factor that determines the ceiling on recoverable accuracy. Together, these results establish HiF4 as the enabling format for end-to-end FP4 RL post-training, and Rollout-ResQ as the activation-side mechanism that makes the gap to BF16 closable.

  • 13 authors
·
Jul 28

Replay the Curvature: Accurate and Scalable NVFP4 Quantization for Large Language Model Inference

Large language models make weight storage and memory traffic major inference costs, motivating low-precision formats that represent each weight with only a few bits. Such formats use a scale to map floating-point values into a small codebook; NVFP4 improves local range utilization by letting every 16 E2M1 weights share an E4M3 block scale. Choosing that scale is difficult in GPTQ because quantizing one column updates those that follow, so evaluating a block independently can misestimate its final reconstruction error. Large models pose a second challenge: full-precision weights, calibration activations, and second-order state cannot all remain on one accelerator, while assigning complete layers to devices leaves each time-consuming layer solve serial. We introduce Schur Replay, a scale-selection algorithm that reproduces the GPTQ updates caused by each block scale and scores the resulting block error after accounting for compensation from unquantized columns. Separately, our execution infrastructure keeps only the active layer resident, tiers activations across device, host, and disk, retires full-precision layers after export, and distributes independent output rows across tensor-parallel ranks. Together, the algorithm and infrastructure attain 99.35% and 100.84% question-weighted recovery from BF16 across seven benchmarks on Qwen3.5-397B-A17B and Llama-3.3-70B-Instruct. On the 397B model, the infrastructure reduces measured per-layer time by 15.17times over ModelOpt and 23.14times over LLM Compressor, with lower memory used per GPU.

  • 7 authors
·
Sep 28

FontCrafter: High-Fidelity Element-Driven Artistic Font Creation with Visual In-Context Generation

Artistic font generation aims to synthesize stylized glyphs based on a reference style. However, existing approaches suffer from limited style diversity and coarse control. In this work, we explore the potential of element-driven artistic font generation. Elements are the fundamental visual units of a font, serving as reference images for the desired style. Conceptually, we categorize elements into object elements (e.g., flowers or stones) with distinct structures and amorphous elements (e.g., flames or clouds) with unstructured textures. We introduce FontCrafter, an element-driven framework for font creation, and construct a large-scale dataset, ElementFont, which contains diverse element types and high-quality glyph images. However, achieving high-fidelity reconstruction of both texture and structure of reference elements remains challenging. To address this, we propose an in-context generation strategy that treats element images as visual context and uses an inpainting model to transfer element styles into glyph regions at the pixel level. To further control glyph shapes, we design a lightweight Context-aware Mask Adapter (CMA) that injects shape information. Moreover, a training-free attention redirection mechanism enables region-aware style control and suppresses stroke hallucination. In addition, edge repainting is applied to make boundaries more natural. Extensive experiments demonstrate that FontCrafter achieves strong zero-shot generation performance, particularly in preserving structural and textural fidelity, while also supporting flexible controls such as style mixture.

  • 6 authors
·
Mar 27

Rethinking Shrinkage Bias in LLM FP4 Pretraining: Geometric Origin, Systemic Impact, and UFP4 Recipe

FP4 training promises substantial reductions in memory and computation cost for LLM pretraining, yet current FP4 hardware paths and recipes, including NVIDIA Blackwell/Rubin-class systems and AMD MI350-series GPUs, remain centered on E2M1 data elements. In this study, we identify a fundamental limitation of that choice: non-uniform formats such as E2M1 inherently suffer from Shrinkage Bias, a systematic negative rounding error caused by the geometric asymmetry of their representable bins. We show that this bias accumulates multiplicatively across layers and is amplified by the Random Hadamard Transform (RHT), providing a unified explanation for the training instability observed in existing E2M1-based FP4 recipes. In contrast, uniform grids (E1M2/INT4) bypass this grid-geometry error and better convert the improved bucket utilization from RHT into higher quantization quality. Based on this finding, we propose UFP4, a uniform 4-bit training recipe that applies RHT to all three training GEMMs while restricting stochastic rounding to dY alone. On Dense 1.5B, MoE 7.9B, and MoE 124B long-run pretraining, UFP4 consistently achieves lower BF16-relative loss degradation than strong E2M1-based baselines, supported by scaling-law analysis and ablation studies. Our results suggest that future accelerators should support E1M2/INT4-style uniform 4-bit grids as first-class training primitives alongside E2M1.

inclusionAI inclusionAI
·
Jun 17 3

P2TPO: Structure-Aligned Page-to-Token Credit Assignment for Full-Page Document Parsing

End-to-end full-page document parsing must preserve the content and structure of heterogeneous elements, yet otherwise accurate outputs can contain local errors and omissions. A single page-level advantage does not explicitly identify which elements differ in quality across sampled outputs or where their errors occur. We introduce Page-to-Token Policy Optimization (P2TPO), a structure-aligned credit-assignment framework that operates on full-page policy trajectories. Reference-element alignment first associates block-level quality contrasts with generated spans. Unified Anchor Pricing (UAP) incorporates matched and missing element outcomes and provides feedback relative to a fixed quality ceiling when sampled outputs receive identical but imperfect scores for a reference element. Within matched blocks, Span Credit Redistribution (SCR) redistributes existing block credit according to aligned correct and erroneous spans, using boundary proxies for within-block omissions while preserving the total block-derived advantage across its tokens. Under a fixed-weight additive page utility, we show that element-indexed contrasts retain local quality differences that page-level aggregation can cancel out. In the main experimental comparison, P2TPO outperforms all evaluated policy optimization baselines in seed-averaged scores on each of the six document parsing benchmarks. Additional experiments demonstrate gains across model scales and initializations.

  • 6 authors
·
Oct 14

Elucidating the Design Space of FP4 training

The increasing computational demands of foundation models have spurred research into low-precision training, with 4-bit floating-point (FP4) formats emerging as a frontier for maximizing hardware throughput. While numerous techniques have been proposed to stabilize FP4 training, they often present isolated solutions with varying, and not always clear, computational overheads. This paper aims to provide a unified view of the design space of FP4 training. We introduce a comprehensive, quantisation gradient-based framework for microscaling quantization that allows for a theoretical analysis of the computational costs associated with different stabilization methods on both the forward and backward passes. Using a simulator built on this framework, we conduct an extensive empirical study across a wide range of machine learning tasks, including regression, image classification, diffusion models, and language models. By systematically evaluating thousands of combinations of techniques, such as novel gradient approximations, rounding strategies, and scaling methods, we identify which configurations offer the most favourable performance-to-overhead trade-off. We find that the techniques enabling the best trade-off involve carefully combining Hadamard transformations, tensor scaling and stochastic rounding. We further find that using UE5M3 as a scaling factor potentially offers a good compromise between range and precision with manageable computational overhead.

  • 3 authors
·
Sep 22, 2025

FOCUS: FP4 Optimization via Coupled-Relaxation and Dual-Granularity Scaling

Large language models (LLMs) achieve remarkable performance but are expensive to deploy due to their enormous size. FP4 quantization, with formats such as MXFP4 and NVFP4, offers an appealing solution with native hardware support on modern accelerators. However, maintaining accuracy under FP4 precision remains difficult. A key bottleneck lies in scale optimization: existing methods tightly couple the quantization and dequantization scales, forcing both to conform to the discrete low-precision format required by hardware, such as E8M0 in MXFP4. Yet the quantization scale is never stored and need not obey this constraint, suggesting a significant untapped optimization space. In this work, we propose FOCUS, a post-training quantization framework with end-to-end scale learning for FP4 Optimization via Coupled-Relaxation and Dual-Granularity Scaling. Coupled-Relaxation Scaling (CRS) relaxes the tight coupling between quantization and dequantization scales with a learnable full-precision coefficient, enabling more effective optimization without breaking hardware compliance. Dual-Granularity Scaling (DGS) further refines the quantization scale at a finer sub-block granularity, allowing more precise adaptation to local weight distributions. Experiments across multiple LLM families and benchmarks show that FOCUS achieves state-of-the-art FP4 accuracy under both MXFP4 and NVFP4 formats, while introducing no additional inference overhead. Code and quantized models will be released at https://github.com/tencent/AngelSlim.

  • 7 authors
·
Aug 2

Bridging the Gap Between Promise and Performance for Microscaling FP4 Quantization

The recent hardware-accelerated microscaling 4-bit floating-point formats such as MXFP4 and NVFP4, supported on NVIDIA and AMD GPUs, promise to revolutionize large language model (LLM) inference. Yet, their practical benefits remain unproven. We present the first comprehensive study of MXFP4 and NVFP4 for post-training quantization, revealing gaps between their promise and real-world performance. Our analysis shows that state-of-the-art methods struggle with FP4, due to two key issues: (1) NVFP4's small group size provably neutralizes traditional outlier mitigation techniques; (2) MXFP4's power-of-two scale quantization severely degrades accuracy due to high induced error. To bridge this gap, we introduce Micro-Rotated-GPTQ (MR-GPTQ), a variant of the classic GPTQ quantization algorithm that tailors the quantization process to FP4's unique properties, by using block-wise Hadamard transforms and format-specific optimizations. We support our proposal with a set of high-performance GPU kernels that enable the MR-GPTQ format with negligible overhead, by rotation fusion into the weights, and fast online computation of the activations. This leads to speedups vs. FP16 of up to 3.6x layer-wise, and 2.2x end-to-end on NVIDIA B200, and of 6x layer-wise and 4x end-to-end on RTX5090. Our extensive empirical evaluation demonstrates that MR-GPTQ matches or outperforms state-of-the-art accuracy, significantly boosting MXFP4, to the point where it nears that of NVFP4. We conclude that, while FP4 is not an automatic upgrade over INT4, format-specialized methods like MR-GPTQ can unlock a new frontier of accuracy-performance trade-offs.

Block Rotation is All You Need for MXFP4 Quantization

Large language models (LLMs) have achieved remarkable success, but their rapidly growing scale imposes prohibitive costs in memory, computation, and energy. Post-training quantization (PTQ) is a promising solution for efficient deployment, yet achieving accurate W4A4 quantization remains an open challenge. While most existing methods are designed for INT4 formats, the emergence of MXFP4 -- a new FP4 format with various hardware support (NVIDIA, AMD, Intel)-- raises questions about the applicability of current techniques. In this work, we establish a comprehensive benchmark of PTQ methods under the MXFP4 format. Through systematic evaluation, we find that methods like GPTQ consistently deliver strong performance, whereas rotation-based approaches, which are almost used by all state-of-the-art approaches, suffer from severe incompatibility with MXFP4. We further provide the first in-depth analysis of this conflict, tracing its root to a fundamental mismatch between MXFP4's PoT (power-of-two) block scaling and the redistribution of outlier energy via global rotation. Building on this insight, we propose a simple yet effective block rotation strategy that adapts rotation-based methods to MXFP4, leading to substantial accuracy improvements across diverse LLMs. Our findings not only offer clear guidance for practitioners but also set a foundation for advancing PTQ research under emerging low-precision formats.

  • 6 authors
·
Nov 5, 2025

FP4DiT: Towards Effective Floating Point Quantization for Diffusion Transformers

Diffusion Models (DM) have revolutionized the text-to-image visual generation process. However, the large computational cost and model footprint of DMs hinders practical deployment, especially on edge devices. Post-training quantization (PTQ) is a lightweight method to alleviate these burdens without the need for training or fine-tuning. While recent DM PTQ methods achieve W4A8 on integer-based PTQ, two key limitations remain: First, while most existing DM PTQ methods evaluate on classical DMs like Stable Diffusion XL, 1.5 or earlier, which use convolutional U-Nets, newer Diffusion Transformer (DiT) models like the PixArt series, Hunyuan and others adopt fundamentally different transformer backbones to achieve superior image synthesis. Second, integer (INT) quantization is prevailing in DM PTQ but doesn't align well with the network weight and activation distribution, while Floating-Point Quantization (FPQ) is still under-investigated, yet it holds the potential to better align the weight and activation distributions in low-bit settings for DiT. In response, we introduce FP4DiT, a PTQ method that leverages FPQ to achieve W4A6 quantization. Specifically, we extend and generalize the Adaptive Rounding PTQ technique to adequately calibrate weight quantization for FPQ and demonstrate that DiT activations depend on input patch data, necessitating robust online activation quantization techniques. Experimental results demonstrate that FP4DiT outperforms integer-based PTQ at W4A6 and W4A8 precision and generates convincing visual content on PixArt-alpha, PixArt-Sigma and Hunyuan in terms of several T2I metrics such as HPSv2 and CLIP.

  • 3 authors
·
Mar 19, 2025

FP8 versus INT8 for efficient deep learning inference

Recently, the idea of using FP8 as a number format for neural network training has been floating around the deep learning world. Given that most training is currently conducted with entire networks in FP32, or sometimes FP16 with mixed-precision, the step to having some parts of a network run in FP8 with 8-bit weights is an appealing potential speed-up for the generally costly and time-intensive training procedures in deep learning. A natural question arises regarding what this development means for efficient inference on edge devices. In the efficient inference device world, workloads are frequently executed in INT8. Sometimes going even as low as INT4 when efficiency calls for it. In this whitepaper, we compare the performance for both the FP8 and INT formats for efficient on-device inference. We theoretically show the difference between the INT and FP formats for neural networks and present a plethora of post-training quantization and quantization-aware-training results to show how this theory translates to practice. We also provide a hardware analysis showing that the FP formats are somewhere between 50-180% less efficient in terms of compute in dedicated hardware than the INT format. Based on our research and a read of the research field, we conclude that although the proposed FP8 format could be good for training, the results for inference do not warrant a dedicated implementation of FP8 in favor of INT8 for efficient inference. We show that our results are mostly consistent with previous findings but that important comparisons between the formats have thus far been lacking. Finally, we discuss what happens when FP8-trained networks are converted to INT8 and conclude with a brief discussion on the most efficient way for on-device deployment and an extensive suite of INT8 results for many models.

  • 11 authors
·
Mar 31, 2023

De novo protein design using geometric vector field networks

Innovations like protein diffusion have enabled significant progress in de novo protein design, which is a vital topic in life science. These methods typically depend on protein structure encoders to model residue backbone frames, where atoms do not exist. Most prior encoders rely on atom-wise features, such as angles and distances between atoms, which are not available in this context. Thus far, only several simple encoders, such as IPA, have been proposed for this scenario, exposing the frame modeling as a bottleneck. In this work, we proffer the Vector Field Network (VFN), which enables network layers to perform learnable vector computations between coordinates of frame-anchored virtual atoms, thus achieving a higher capability for modeling frames. The vector computation operates in a manner similar to a linear layer, with each input channel receiving 3D virtual atom coordinates instead of scalar values. The multiple feature vectors output by the vector computation are then used to update the residue representations and virtual atom coordinates via attention aggregation. Remarkably, VFN also excels in modeling both frames and atoms, as the real atoms can be treated as the virtual atoms for modeling, positioning VFN as a potential universal encoder. In protein diffusion (frame modeling), VFN exhibits an impressive performance advantage over IPA, excelling in terms of both designability (67.04% vs. 53.58%) and diversity (66.54% vs. 51.98%). In inverse folding (frame and atom modeling), VFN outperforms the previous SoTA model, PiFold (54.7% vs. 51.66%), on sequence recovery rate. We also propose a method of equipping VFN with the ESM model, which significantly surpasses the previous ESM-based SoTA (62.67% vs. 55.65%), LM-Design, by a substantial margin.

  • 7 authors
·
Oct 18, 2023

SharQ: Bridging Activation Sparsity and FP4 Quantization for LLM Inference

Low-bit floating-point formats and semi-structured sparsity are increasingly supported by modern accelerators, yet combining them for LLM activation compression remains challenging: activations contain input-dependent outliers that dominate block scales in FP4 quantization, and directly applying N:M sparsity masks discards moderate values, coupling sparsification loss with quantization error. We introduce SharQ, a training-free inference method that bridges activation sparsity and FP4 quantization through an online sparse--dense decomposition. For each activation tensor, SharQ generates an input-adaptive N:M mask to extract an outlier-dominated sparse backbone, quantizes it to FP4, and defines a dense residual relative to the quantized sparse backbone rather than the unquantized sparse values. A sparse FP4 GEMM processes the backbone while a dense FP4 GEMM compensates for both mask-induced activation loss and sparse-path quantization error. The two paths share a single FP4 weight payload with path-specific scale views, and a fused preparation kernel absorbs mask generation, residual construction, and layer normalization into one operator. SharQ requires no calibration data, retraining, or model-specific tuning. Evaluated on Llama-3.1-8B, Qwen2.5-7B, Qwen3-30B-A3B, and Qwen3-VL-8B, SharQ recovers 43--63% of the NVFP4-to-FP16 accuracy gap across language and vision-language tasks, and generalizes across NVFP4, HiF4, and MXFP4 formats. On an RTX 5090, SharQ delivers 2.2--2.4times latency reduction over FP16 and 1.2--1.4times throughput improvement over FP8 in language model serving, and up to 1.58times speedup on Wan2.2-T2V-A14B video generation when combined with SageAttention. Our code is available at https://github.com/actypedef/SharQ.

  • 7 authors
·
Jun 24

INT v.s. FP: A Comprehensive Study of Fine-Grained Low-bit Quantization Formats

Modern AI hardware, such as Nvidia's Blackwell architecture, is increasingly embracing low-precision floating-point (FP) formats to handle the pervasive activation outliers in Large Language Models (LLMs). Despite this industry trend, a unified comparison of FP and integer (INT) quantization across varying granularities has been missing, leaving algorithm and hardware co-design without clear guidance. This paper fills that gap by systematically investigating the trade-offs between FP and INT formats. We reveal a critical performance crossover: while FP excels in coarse-grained quantization, the comparison at fine-grained (block-wise) levels is more nuanced. Our comprehensive comparison demonstrates that for popular 8-bit fine-grained formats (e.g., MX with block size 32), MXINT8 is superior to its FP counterpart in both algorithmic accuracy and hardware efficiency. However, for 4-bit formats, FP (e.g., MXFP4, NVFP4) often holds an accuracy advantage , though we show that NVINT4 can surpass NVFP4 when outlier-mitigation techniques like Hadamard rotation are applied. We also introduce a symmetric clipping method that resolves gradient bias in fine-grained low-bit INT training, enabling nearly lossless performance for MXINT8 training. These findings challenge the current hardware trajectory, demonstrating that a one-size-fits-all FP approach is suboptimal and advocating that fine-grained INT formats, particularly MXINT8, offer a better balance of accuracy, power, and efficiency for future AI accelerators.

ByteDance-Seed ByteDance Seed
·
Oct 29, 2025 6

ZeroQuant-FP: A Leap Forward in LLMs Post-Training W4A8 Quantization Using Floating-Point Formats

In the complex domain of large language models (LLMs), striking a balance between computational efficiency and maintaining model quality is a formidable challenge. Navigating the inherent limitations of uniform quantization, particularly when dealing with outliers, and motivated by the launch of NVIDIA's H100 hardware, this study delves into the viability of floating-point (FP) quantization, particularly focusing on FP8 and FP4, as a potential solution. Our comprehensive investigation reveals that for LLMs, FP8 activation consistently outshines its integer (INT8) equivalent, with the performance edge becoming more noticeable in models possessing parameters beyond one billion. For weight quantization, our findings indicate that FP4 exhibits comparable, if not superior, performance to INT4, simplifying deployment on FP-supported hardware like H100. To mitigate the overhead from precision alignment caused by the disparity between weights and activations, we propose two scaling constraints for weight quantization that negligibly impact the performance compared to the standard W4A8 model. We additionally enhance our quantization methods by integrating the Low Rank Compensation (LoRC) strategy, yielding improvements especially in smaller models. The results of our investigation emphasize the immense potential of FP quantization for LLMs, paving the way for high-efficiency deployment in resource-limited settings.

  • 3 authors
·
Jul 19, 2023

AutoGUI: Scaling GUI Grounding with Automatic Functionality Annotations from LLMs

User interface understanding with vision-language models has received much attention due to its potential for enabling next-generation software automation. However, existing UI datasets either only provide large-scale context-free element annotations or contextualized functional descriptions for elements at a much smaller scale. In this work, we propose the pipeline for automatically annotating UI elements with detailed functionality descriptions at scale. Specifically, we leverage large language models (LLMs) to infer element functionality by comparing the UI content changes before and after simulated interactions with specific UI elements. To improve annotation quality, we propose LLM-aided rejection and verification, eliminating invalid and incorrect annotations without human labor. We construct an -704k dataset using the proposed pipeline, featuring multi-resolution, multi-device screenshots, diverse data domains, and detailed functionality annotations that have never been provided by previous datasets. Human evaluation shows that the AutoGUI pipeline achieves annotation correctness comparable to trained human annotators. Extensive experimental results show that our -704k dataset remarkably enhances VLM's UI grounding capabilities, exhibits significant scaling effects, and outperforms existing web pre-training data types. We envision AutoGUI as a scalable pipeline for generating massive data to build GUI-oriented VLMs. AutoGUI dataset can be viewed at this anonymous URL: https://autogui-project.github.io/.

  • 6 authors
·
Feb 3, 2025

Struc-Bench: Are Large Language Models Really Good at Generating Complex Structured Data?

Despite the power of Large Language Models (LLMs) like GPT-4, they still struggle with tasks that require generating complex, structured outputs. In this study, we assess the capability of Current LLMs in generating complex structured data and propose a structure-aware fine-tuning approach as a solution to improve this ability. To perform a comprehensive evaluation, we propose Struc-Bench, include five representative LLMs (i.e., GPT-NeoX 20B, GPT-3.5, GPT-4, and Vicuna) and evaluate them on our carefully constructed datasets spanning raw text, HTML, and LaTeX tables. Based on our analysis of current model performance, we identify specific common formatting errors and areas of potential improvement. To address complex formatting requirements, we utilize FormatCoT (Chain-of-Thought) to generate format instructions from target outputs. Our experiments show that our structure-aware fine-tuning method, when applied to LLaMA-7B, significantly improves adherence to natural language constraints, outperforming other evaluated LLMs. Based on these results, we present an ability map of model capabilities from six dimensions (i.e., coverage, formatting, reasoning, comprehension, pragmatics, and hallucination). This map highlights the weaknesses of LLMs in handling complex structured outputs and suggests promising directions for future work. Our code and models can be found at https://github.com/gersteinlab/Struc-Bench.

  • 5 authors
·
Sep 16, 2023 1

Extract Free Dense Misalignment from CLIP

Recent vision-language foundation models still frequently produce outputs misaligned with their inputs, evidenced by object hallucination in captioning and prompt misalignment in the text-to-image generation model. Recent studies have explored methods for identifying misaligned elements, aiming not only to enhance interpretability but also to improve model performance. However, current approaches primarily rely on large foundation models in a zero-shot manner or fine-tuned models with human annotations, which limits scalability due to significant computational costs. This work proposes a novel approach, dubbed CLIP4DM, for detecting dense misalignments from pre-trained CLIP, specifically focusing on pinpointing misaligned words between image and text. We carefully revamp the gradient-based attribution computation method, enabling negative gradient of individual text tokens to indicate misalignment. We also propose F-CLIPScore, which aggregates misaligned attributions with a global alignment score. We evaluate our method on various dense misalignment detection benchmarks, covering various image and text domains and misalignment types. Our method demonstrates state-of-the-art performance among zero-shot models and competitive performance with fine-tuned models while maintaining superior efficiency. Our qualitative examples show that our method has a unique strength to detect entity-level objects, intangible objects, and attributes that can not be easily detected for existing works. We conduct ablation studies and analyses to highlight the strengths and limitations of our approach. Our code is publicly available at https://github.com/naver-ai/CLIP4DM.

  • 4 authors
·
Dec 24, 2024

Understanding the Impact of Post-Training Quantization on Large Language Models

Large language models (LLMs) are rapidly increasing in size, with the number of parameters becoming a key factor in the success of many commercial models, such as ChatGPT, Claude, and Bard. Even the recently released publicly accessible models for commercial usage, such as Falcon and Llama2, come equipped with billions of parameters. This significant increase in the number of parameters makes deployment and operation very costly. The remarkable progress in the field of quantization for large neural networks in general and LLMs in particular, has made these models more accessible by enabling them to be deployed on consumer-grade GPUs. Quantized models generally demonstrate comparable performance levels to their unquantized base counterparts. Nonetheless, there exists a notable gap in our comprehensive understanding of how these quantized models respond to hyperparameters, such as temperature, max new tokens, and topk, particularly for next word prediction. The present analysis reveals that nf4 and fp4 are equally proficient 4-bit quantization techniques, characterized by similar attributes such as inference speed, memory consumption, and the quality of generated content. the study identifies nf4 as displaying greater resilience to temperature variations in the case of the llama2 series of models at lower temperature, while fp4 and fp4-dq proves to be a more suitable choice for falcon series of models. It is noteworthy that, in general, 4-bit quantized models of varying sizes exhibit higher sensitivity to temperature in the range of 0.5 to 0.8, unlike their unquantized counterparts. Additionally, int8 quantization is associated with significantly slower inference speeds, whereas unquantized bfloat16 models consistently yield the fastest inference speeds across models of all sizes.

  • 1 authors
·
Sep 10, 2023

PRISM: Prior Rectification and Uncertainty-Aware Structure Modeling for Diffusion-Based Text Image Super-Resolution

Text image super-resolution (Text-SR) requires more than visually plausible detail synthesis: slight errors in stroke topology may alter character identity and break readability. Existing methods improve text fidelity with stronger recognition-based or generative priors, yet they still face two unresolved challenges under severe degradation: the text condition extracted from low-quality inputs can itself be unreliable, and a plausible global prior does not fully determine fine-grained stroke boundaries. We present PRISM, a single-step diffusion-based Text-SR framework that addresses these two challenges through Flow-Matching Prior Rectification (FMPR) and a Structure-guided Uncertainty-aware Residual Encoder (SURE). FMPR constructs a privileged training-time prior from paired low-quality/high-quality latents and learns a flow matching that transports degraded embeddings toward this restoration-oriented prior space, yielding more accurate and reliable global text guidance. SURE further predicts uncertainty-aware structural residuals to selectively absorb reliable local boundary evidence while suppressing ambiguous stroke cues. Together, these components enable explicit global prior rectification and local structure refinement within a single diffusion restoration pass. Experiments on both synthetic and real-world benchmarks show that PRISM achieves state-of-the-art performance with millisecond-level inference. Our dataset and code will be available at https://github.com/faithxuz/PRISM.

  • 5 authors
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May 12 3

CubicQuant: Parametric Non-Uniform Codebooks for High-Throughput LLM Inference with 1-8-Bit Weights

Weight quantization for large-language-model inference must balance adaptive reconstruction levels with representations regular enough for efficient GPU execution. Uniform integers constrain each group to a linear grid. Low-bit floating-point formats use a fixed exponent-mantissa structure, while learned codebooks gain flexibility at the cost of irregular decoding and additional metadata. We introduce CubicQuant, a parametric non-uniform scalar format that preserves a dense integer code stream while adapting reconstruction levels within each weight group. A monotonic cubic curve, specified by two shape parameters and one scale, maps uniformly spaced magnitude codes to non-uniform levels. The family spans 1-8-bit weight payloads, contains symmetric uniform integer quantization as an exact special case, and has effective width B + 64/G bits per weight for payload width B and group size G. We derive population distortion under Uniform, Gaussian, and Laplace distributions, formulate continuous and Dynamic-A8-carrier-aware fitting objectives, and describe direct packed-weight GPU execution. For finite groups of G=128 with 15,360 samples per distribution, W4 CubicQuant reduced reconstruction RMSE relative to optimally clipped four-bit uniform integer quantization by 3.90% on Uniform, 13.49% on Gaussian, and 28.14% on Laplace samples. Relative to the best enumerated four-bit finite floating-point format, the reductions were 3.90%, 9.44%, and 6.27%. Preliminary H200 kernel measurements show a workload-dependent crossover: model-dtype execution is faster for narrow GEMV, while Dynamic A8 becomes favorable as row count grows. The results establish the format's representational promise and direct executability; downstream model quality and cross-device end-to-end performance remain open evaluation questions.

  • 1 authors
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Aug 6

PaDoc: Layout-Grounded Parallel Decoding for Document Parsing

End-to-end document parsers provide a unified interface, but serialize page layouts and regional contents into one autoregressive sequence. This formulation forces independent regions onto a decoding path whose length grows with the total content, whereas crop-based two-stage parsers expose region-level parallelism at the cost of repeated visual prefills and fragmented page context. To retain full-page context while removing dependencies, we propose PaDoc, a layout-grounded parser that treats the predicted layout as a branching structure over a shared page representation. Under a region-sufficiency assumption, we derive a prefix-conditioned factorization in which the layout stream and regional content branches advance concurrently, reducing the decoding depth to the longest layout-content path. We realize this factorization within a single MLLM: packed variable-length ancestor attention preserves the visibility under standard next-token training, while masked parallel decoding creates branches that the evaluated vLLM backend serves as concurrent requests with cache-resident shared-prefix reuse. On OmniDocBench Full, PaDoc attains an Overall layout F1 of 91.1 and, among end-to-end parsers, a top-tier Overall score of 94.24 together with the best Text Edit (0.038) and Formula CDM (95.59). On a 384-page subset and one A800 GPU, it is the fastest end-to-end parser at five concurrency levels, improving valid-page throughput by 67.4-118% and reducing P95 latency by 39.2-54.9% relative to a same-backbone Sequential SFT baseline. Code is available at https://github.com/Longin-Yu/Padoc

Quartet: Native FP4 Training Can Be Optimal for Large Language Models

The rapid advancement of large language models (LLMs) has been paralleled by unprecedented increases in computational demands, with training costs for state-of-the-art models doubling every few months. Training models directly in low-precision arithmetic offers a solution, by improving both computational throughput and energy efficiency. Specifically, NVIDIA's recent Blackwell architecture facilitates extremely low-precision operations, specifically FP4 variants, promising substantial efficiency gains. Yet, current algorithms for training LLMs in FP4 precision face significant accuracy degradation and often rely on mixed-precision fallbacks. In this paper, we systematically investigate hardware-supported FP4 training and introduce Quartet, a new approach enabling accurate, end-to-end FP4 training with all the major computations (in e.g. linear layers) being performed in low precision. Through extensive evaluations on Llama-type models, we reveal a new low-precision scaling law that quantifies performance trade-offs across varying bit-widths and allows us to identify a "near-optimal" low-precision training technique in terms of accuracy-vs-computation, called Quartet. We implement Quartet using optimized CUDA kernels tailored for NVIDIA Blackwell GPUs, and show that it can achieve state-of-the-art accuracy for FP4 precision, successfully training billion-scale models. Our method demonstrates that fully FP4-based training is a competitive alternative to standard-precision and FP8 training. Our code is available at https://github.com/IST-DASLab/Quartet.

Practical FP4 Training for Large-Scale MoE Models on Hopper GPUs

Training large-scale Mixture-of-Experts (MoE) models is bottlenecked by activation memory and expert-parallel communication, yet FP4 training remains impractical on Hopper-class GPUs without native MXFP4 or NVFP4 support. In this work, we present a training recipe that enables MXFP4 efficiency for MoE models on Hopper architectures without native 4-bit computation support. A central challenge is to integrate FP4 into an existing BF16/FP8 hybrid training pipeline without incurring costly precision round-trips (e.g., FP4 leftrightarrow BF16 leftrightarrow FP8). We address this challenge by introducing direct FP8-to-FP4 quantization and de-quantization, together with scaling-aware FP4 row-wise to column-wise conversion, enabling FP4 activations and expert-parallel communication with minimal overhead. Core MoE computations are executed in FP8, while activations and expert-parallel communication are compressed using MXFP4, achieving substantial memory and bandwidth savings without degrading convergence. At the 671B parameter scale, our method achieves end-to-end training performance comparable to strong FP8 baselines, while reducing peak activation memory by 14.8\% (11.8 GB) and improving training throughput by 12.5\%, from 1157 to 1302 tokens per GPU per second. These results show that FP4 efficiency can be practically realized for large-scale MoE training through careful software-hardware co-design, even without native FP4 Tensor Core support.

  • 6 authors
·
Mar 3

LLM-FP4: 4-Bit Floating-Point Quantized Transformers

We propose LLM-FP4 for quantizing both weights and activations in large language models (LLMs) down to 4-bit floating-point values, in a post-training manner. Existing post-training quantization (PTQ) solutions are primarily integer-based and struggle with bit widths below 8 bits. Compared to integer quantization, floating-point (FP) quantization is more flexible and can better handle long-tail or bell-shaped distributions, and it has emerged as a default choice in many hardware platforms. One characteristic of FP quantization is that its performance largely depends on the choice of exponent bits and clipping range. In this regard, we construct a strong FP-PTQ baseline by searching for the optimal quantization parameters. Furthermore, we observe a high inter-channel variance and low intra-channel variance pattern in activation distributions, which adds activation quantization difficulty. We recognize this pattern to be consistent across a spectrum of transformer models designed for diverse tasks, such as LLMs, BERT, and Vision Transformer models. To tackle this, we propose per-channel activation quantization and show that these additional scaling factors can be reparameterized as exponential biases of weights, incurring a negligible cost. Our method, for the first time, can quantize both weights and activations in the LLaMA-13B to only 4-bit and achieves an average score of 63.1 on the common sense zero-shot reasoning tasks, which is only 5.8 lower than the full-precision model, significantly outperforming the previous state-of-the-art by 12.7 points. Code is available at: https://github.com/nbasyl/LLM-FP4.

  • 5 authors
·
Oct 25, 2023

The Impact of Element Ordering on LM Agent Performance

There has been a surge of interest in language model agents that can navigate virtual environments such as the web or desktop. To navigate such environments, agents benefit from information on the various elements (e.g., buttons, text, or images) present. It remains unclear which element attributes have the greatest impact on agent performance, especially in environments that only provide a graphical representation (i.e., pixels). Here we find that the ordering in which elements are presented to the language model is surprisingly impactful--randomizing element ordering in a webpage degrades agent performance comparably to removing all visible text from an agent's state representation. While a webpage provides a hierarchical ordering of elements, there is no such ordering when parsing elements directly from pixels. Moreover, as tasks become more challenging and models more sophisticated, our experiments suggest that the impact of ordering increases. Finding an effective ordering is non-trivial. We investigate the impact of various element ordering methods in web and desktop environments. We find that dimensionality reduction provides a viable ordering for pixel-only environments. We train a UI element detection model to derive elements from pixels and apply our findings to an agent benchmark--OmniACT--where we only have access to pixels. Our method completes more than two times as many tasks on average relative to the previous state-of-the-art.

  • 3 authors
·
Sep 18, 2024

JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

  • 38 authors
·
Jun 20, 2023

Advancing vision-language models in front-end development via data synthesis

Modern front-end (FE) development, especially when leveraging the unique features of frameworks like React and Vue, presents distinctive challenges. These include managing modular architectures, ensuring synchronization between data and visual outputs for declarative rendering, and adapting reusable components to various scenarios. Such complexities make it particularly difficult for state-of-the-art large vision-language models (VLMs) to generate accurate and functional code directly from design images. To address these challenges, we propose a reflective agentic workflow that synthesizes high-quality image-text data to capture the diverse characteristics of FE development. This workflow automates the extraction of self-containedA \textbf{self-contained code snippet is one that encapsulates all necessary logic, styling, and dependencies, ensuring it functions independently without requiring external imports or context.} code snippets from real-world projects, renders the corresponding visual outputs, and generates detailed descriptions that link design elements to functional code. To further expand the scope and utility of the synthesis, we introduce three data synthesis strategies: Evolution-based synthesis, which enables scalable and diverse dataset expansion; Waterfall-Model-based synthesis, which generates logically coherent code derived from system requirements; and Additive Development synthesis, which iteratively increases the complexity of human-authored components. We build a large vision-language model, Flame, trained on the synthesized datasets and demonstrate its effectiveness in generating React code via the pass@k metric. Our results suggest that a code VLM trained to interpret images before code generation may achieve better performance.

  • 5 authors
·
Mar 3, 2025

When Should a Network Emit Geometry, and When Should It Detect It? Readout, Reconciliation, and Representation in Floorplan Vectorization

A network trained to recover the walls, openings, and rooms of a rasterized floorplan can produce its output in two ways: by emitting the geometry as an autoregressive coordinate sequence, or by detecting it on dense junction and centerline heatmaps and assembling a graph. We compare the two readouts on the same trained network. On real scans (CubiCasa5K) detection is better on every wall measure (+2.7 wall F1 at tolerance 0.05, +5.1 at 0.015; paired bootstrap intervals exclude zero), and reading an opening heatmap the decoder never used raises opening F1 by 2.6x without retraining. Within real scans the readout's advantage grows with plan size and reverses on small plans; on clean vector renders sequence decoding is better by 5 to 8 points where its training covered the render style, while under full domain shift the readout, given calibrated thresholds, stays ahead; neither ink density nor plan size explains the reversal. With matched data and recipe, a room-centric system with a reconciliation step and a wall-first sequence model reach comparable wall quality, so the output representation matters less than is usually assumed. A prior from the other family helps at the output but not at the input: deterministic fusion of the two outputs raises wall F1 by 7 points, whereas conditioning one model on the other's output gives no gain in three forms, including two ground-truth-content controls. We also provide an edit-cost metric that scores a draft by the human work needed to correct it, corrected CubiCasa5K annotations, and ResPlan-FP, a CC BY 4.0 benchmark of 16,998 plans with frozen splits and three baseline tracks. Code, the benchmark, and the corrected annotations are available at https://github.com/Cyprinus12138/fpvec-lab

  • 1 authors
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Aug 25

TabPFN-3: Technical Report

Tabular data underpins most high-value prediction problems in science and industry, and TabPFN has driven the foundation model revolution for this modality. Designed with feedback from our users, TabPFN-3 builds on this foundation to scale state-of-the-art performance to datasets with 1M training rows and substantially reduce training and inference time. Pretrained exclusively on synthetic data from our prior, TabPFN-3 dramatically pushes the frontier of tabular prediction and brings substantial gains on time series, relational, and tabular-text data. On the standard tabular benchmark TabArena, a forward pass of TabPFN-3 outperforms all other models, including tuned and ensembled baselines, by a significant margin, and pareto-dominates the speed/performance frontier. On more diverse datasets, TabPFN-3 ranks first on datasets with many classes, and beats 8-hour-tuned gradient-boosted-tree baselines on datasets up to 1M training rows and 200 features. TabPFN-3 introduces test-time compute scaling to tabular foundation models. Our API offering TabPFN-3-Plus (Thinking) exploits this to beat all non-TabPFN models by over 200 Elo on TabArena, rising to 420 Elo on the largest data subset, and outperforms AutoGluon 1.5 extreme while being 10x faster, without using LLMs, real data, internet search or any other model besides TabPFN. TabPFN-3 extends the capabilities of our models, enabling SOTA prediction on relational data (new SOTA foundation model on RelBenchV1) and tabular-text data (SOTA on TabSTAR via TabPFN-3-Plus); and improves existing integrations: a specialized checkpoint, TabPFN-TS-3, ranks 2nd on the time-series benchmark fev-bench, and SHAP-value computation is up to 120x faster. TabPFN-3 achieves this performance while being up to 20x faster than TabPFN-2.5. In addition, a reduced KV cache and row-chunking scale to 1M rows on one H100 with fast inference speed.

  • 42 authors
·
May 12

SciForma: Structure-Faithful Generation of Scientific Diagrams

Structural fidelity is essential to scientific methodology diagrams. To communicate research logic, these diagrams must faithfully render components, directional relations, and textual annotations. Since a single error, such as a reversed arrow or an unreadable equation, can invalidate the entire figure, structural fidelity is inherently conjunctive: correctness on one axis cannot compensate for failure on another. Current open-source models fail to satisfy this criterion. Supervised fine-tuning (SFT) learns plausible layouts but cannot reliably ensure structural correctness, while scalar reward-based post-training obscures which structural dimension has failed. To address this, we introduce SciForma, a framework for the structure faithful generation of scientific methodology diagrams. Specifically, SciForma decomposes diagram quality into three structural axes: Component, Arrow, and Text, guided by a structural inventory. Built on this foundation, we curate SciFormaData-700K for structured training and SciFormaBench-2K for logic-verified evaluation. To close the gap left by SFT, we develop Multi-Dimensional Conjunctive Preference Optimization (M-DPO), which enforces simultaneous correctness across all axes and adaptively routes gradients to the most deficient dimension in post-training. The same structural inventory also enables iterative editing at inference time to correct residual errors. This combination allows SciForma-9B to exceed all open-source baselines and GPT-Image-1.5 on both SciFormaBench-2K and AIBench, bringing open scientific diagram generation close to proprietary-level structural fidelity. Our code and data will be available at: https://github.com/microsoft/SciForma.

ShareGPT4Video: Improving Video Understanding and Generation with Better Captions

We present the ShareGPT4Video series, aiming to facilitate the video understanding of large video-language models (LVLMs) and the video generation of text-to-video models (T2VMs) via dense and precise captions. The series comprises: 1) ShareGPT4Video, 40K GPT4V annotated dense captions of videos with various lengths and sources, developed through carefully designed data filtering and annotating strategy. 2) ShareCaptioner-Video, an efficient and capable captioning model for arbitrary videos, with 4.8M high-quality aesthetic videos annotated by it. 3) ShareGPT4Video-8B, a simple yet superb LVLM that reached SOTA performance on three advancing video benchmarks. To achieve this, taking aside the non-scalable costly human annotators, we find using GPT4V to caption video with a naive multi-frame or frame-concatenation input strategy leads to less detailed and sometimes temporal-confused results. We argue the challenge of designing a high-quality video captioning strategy lies in three aspects: 1) Inter-frame precise temporal change understanding. 2) Intra-frame detailed content description. 3) Frame-number scalability for arbitrary-length videos. To this end, we meticulously designed a differential video captioning strategy, which is stable, scalable, and efficient for generating captions for videos with arbitrary resolution, aspect ratios, and length. Based on it, we construct ShareGPT4Video, which contains 40K high-quality videos spanning a wide range of categories, and the resulting captions encompass rich world knowledge, object attributes, camera movements, and crucially, detailed and precise temporal descriptions of events. Based on ShareGPT4Video, we further develop ShareCaptioner-Video, a superior captioner capable of efficiently generating high-quality captions for arbitrary videos...

  • 15 authors
·
Jun 6, 2024 4

Smaller But Better: Unifying Layout Generation with Smaller Large Language Models

We propose LGGPT, an LLM-based model tailored for unified layout generation. First, we propose Arbitrary Layout Instruction (ALI) and Universal Layout Response (ULR) as the uniform I/O template. ALI accommodates arbitrary layout generation task inputs across multiple layout domains, enabling LGGPT to unify both task-generic and domain-generic layout generation hitherto unexplored. Collectively, ALI and ULR boast a succinct structure that forgoes superfluous tokens typically found in existing HTML-based formats, facilitating efficient instruction tuning and boosting unified generation performance. In addition, we propose an Interval Quantization Encoding (IQE) strategy that compresses ALI into a more condensed structure. IQE precisely preserves valid layout clues while eliminating the less informative placeholders, facilitating LGGPT to capture complex and variable layout generation conditions during the unified training process. Experimental results demonstrate that LGGPT achieves superior or on par performance compared to existing methods. Notably, LGGPT strikes a prominent balance between proficiency and efficiency with a compact 1.5B parameter LLM, which beats prior 7B or 175B models even in the most extensive and challenging unified scenario. Furthermore, we underscore the necessity of employing LLMs for unified layout generation and suggest that 1.5B could be an optimal parameter size by comparing LLMs of varying scales. Code is available at https://github.com/NiceRingNode/LGGPT.

  • 5 authors
·
Feb 19, 2025

High-order finite element method for atomic structure calculations

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. To address the slow convergence of the kappa=pm1 states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10^{-8} Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schr\"odinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

  • 8 authors
·
Jul 11, 2023 2

First principles simulations of dense hydrogen

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data. rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange-correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principle PIMC and DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions.

  • 27 authors
·
May 17, 2024

BIMScript: Material-Aware Structured Scene Programs for BIM Ingestion

Structured-language models such as SceneScript reconstruct a scene as a short program of parametric commands, an inherently editable and semantically explicit representation. We ask three questions that stand between such models and their most compelling application, automated ingestion of existing buildings into BIM tools, studied here on synthetic scans: what is the scene made of, how fast can it be produced, and exactly where is each element. BIMScript answers all three within one grammar. First, we extend the layout language with per-element material and condition attributes, supervised by a vision-language-model material-passport corpus we build over 100k synthetic scenes (1.9M pseudo-labeled elements), and route image appearance to the material tokens through a lifted-feature point encoder. Second, we show that autoregressive decoding of these programs is dominated not by compute but by kernel-launch and host-synchronization overhead, and remove it with an output-exact CUDA-graph decoder (1.9 vs 6.4\,ms/step, 3.4times) plus a grammar-parallel, tolerance-verified draft-and-verify scheme that exploits the deterministic entity schema. Third, we address the model's 5cm token-grid granularity with training-free geometric snapping and a hybrid discrete--continuous decoder head that regresses a sub-bin offset, and measure how much of the residual error each recovers. Because each command maps one-to-one onto a native Revit object, we validate direct ingestion into a BIM authoring tool end to end with a working add-in and its IFC4 export, and the same program's language form is designed to support LLM-driven, sustainability-aware reasoning over the built asset.

  • 3 authors
·
Aug 18

Direction-Preserving Number Representations

Low-precision number formats are widely used in modern machine learning systems due to their efficiency. Accurate direction representation is key to the accuracy of vector operations. This work precisely explores the extent to which the direction of a vector can be represented by selecting its scalar elements from a common finite alphabet of a given size. This is standard practice in machine learning, where low-precision significands may be narrow-width floating-point or integer values. A geometric framework is introduced for analyzing the directional coverage of such product-structured codes. This work analytically quantifies the suboptimality gap between such product-structured codes and spherical codes for the vector as a whole, in both low and asymptotically high dimensions. Furthermore, within the product code class, it is proven that the standard formats of two's complement, fixed-point, and floating-point are suboptimal, again with quantified gap, pointing to the potential to develop new scalar number formats. Such scalar alphabets are numerically optimized across multiple block dimensions for directional coverage, including the dimension used in NVIDIA's NVFP4 format. Experimental results are presented comparing the performance of standard formats and the optimized alphabet. We find that for four bits, NVIDIA's choice of E2M1 closely approximates the optimized alphabet, providing a geometric explanation for its strong performance in low-precision machine learning workloads and an analytical understanding of the link between that superiority and block size. We provide open-source formal proofs in Lean for the theorems in this work, along with the experimental code and the optimized alphabets obtained.

  • 2 authors
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May 7

Double KV Cache Optimization on Apple Silicon: Block-FP4, Radial Quantization, and Fused Metal Kernels

Key-value (KV) cache capacity and memory traffic are primary bottlenecks in long-context autoregressive inference. We evaluate five cache paths on an Apple Silicon M5 Max using MLX: a native bf16 baseline, block-scaled E2M1 FP4, a Python reference implementing radial quantization with a QJL-style residual, sequential FP4-to-Polar composition, and a fused Metal Polar kernel. On Apple Silicon M5 Max, fused Metal PolarQuant achieves 46.8 tok/s at 3,456 B/token - 3.64x compression versus the bf16 baseline and 1.84x faster than the Python Polar reference (25.4 tok/s), while slightly outperforming block-FP4 (41.5 tok/s at 3.62x compression). Sequential composition of FP4 and Polar (Double Optimization) yields no additive benefit: 4,241 B/token at 15.1 tok/s, worse than FP4 alone on both axes. The fused path establishes that radial coding can be competitive when packing, rotation, and reconstruction are placed in one device kernel, but this result does not extend to longer contexts. At 32K and above, all compressed variants collapse to 1.5-14 tok/s because the current attention path repeatedly reconstructs the full cache, retaining cumulative O(N^2) decode work. At 64K, the Metal variant runs out of memory when a 33.5 GB allocation exceeds MLX's 22.6 GB Metal buffer limit. Fused scaled dot-product attention operating directly on compressed KV, together with chunked pre-allocation, is required for long-context viability. These results separate representation-level compression from kernel and allocator effects and identify the conditions under which low-bit KV caching helps on unified memory hardware.

  • 1 authors
·
Oct 20

Reliable Hybrid Neural Surrogates for Multidimensional Grids: Application to Double Parton Distributions

The conventional grid-based approach used for storing and evaluating ordinary parton distribution functions (PDFs), as implemented for example in LHAPDF, becomes much more demanding for double parton distributions (DPDs). While a collinear PDF depends on one longitudinal momentum fraction and one factorization scale, an unequal-scale DPD depends on two momentum fractions and two independent factorization scales for every parton-flavor combination. Direct tabulation of this four-dimensional dependence therefore requires considerably more disk space and runtime memory. In this work, we develop a hybrid neural-network method for compact storage and fast evaluation of y-independent unequal-scale DPDs. The network compresses the reference grid by reproducing most of its values, while the original values are stored only at points where the neural prediction does not reach the required accuracy. In this way, the neural model captures the bulk of the grid, with a sparse table covering the remaining difficult points. For the GS09-based dense grid studied here, only 0.694% of the active flavor values need to be stored in the sparse table. Compared with the compressed dense grid, the hybrid method reduces the disk footprint by a factor of 10.6, peak memory use by a factor of 31.6, and initialization time by about a factor of 10.6. At the same time, its evaluation throughput reaches about 85% of the dense-grid rate. The method is implemented natively in C++ within PDFxTMDLib and requires neither Python nor PyTorch at runtime. The hybrid scheme therefore offers much lower memory and startup costs, with only a modest reduction in evaluation speed.

  • 2 authors
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Sep 11

UltraFlux: Data-Model Co-Design for High-quality Native 4K Text-to-Image Generation across Diverse Aspect Ratios

Diffusion transformers have recently delivered strong text-to-image generation around 1K resolution, but we show that extending them to native 4K across diverse aspect ratios exposes a tightly coupled failure mode spanning positional encoding, VAE compression, and optimization. Tackling any of these factors in isolation leaves substantial quality on the table. We therefore take a data-model co-design view and introduce UltraFlux, a Flux-based DiT trained natively at 4K on MultiAspect-4K-1M, a 1M-image 4K corpus with controlled multi-AR coverage, bilingual captions, and rich VLM/IQA metadata for resolution- and AR-aware sampling. On the model side, UltraFlux couples (i) Resonance 2D RoPE with YaRN for training-window-, frequency-, and AR-aware positional encoding at 4K; (ii) a simple, non-adversarial VAE post-training scheme that improves 4K reconstruction fidelity; (iii) an SNR-Aware Huber Wavelet objective that rebalances gradients across timesteps and frequency bands; and (iv) a Stage-wise Aesthetic Curriculum Learning strategy that concentrates high-aesthetic supervision on high-noise steps governed by the model prior. Together, these components yield a stable, detail-preserving 4K DiT that generalizes across wide, square, and tall ARs. On the Aesthetic-Eval at 4096 benchmark and multi-AR 4K settings, UltraFlux consistently outperforms strong open-source baselines across fidelity, aesthetic, and alignment metrics, and-with a LLM prompt refiner-matches or surpasses the proprietary Seedream 4.0.

W2GenAI W2GenAI Lab
·
Nov 22, 2025 2

Pretraining Large Language Models with NVFP4

Large Language Models (LLMs) today are powerful problem solvers across many domains, and they continue to get stronger as they scale in model size, training set size, and training set quality, as shown by extensive research and experimentation across the industry. Training a frontier model today requires on the order of tens to hundreds of yottaflops, which is a massive investment of time, compute, and energy. Improving pretraining efficiency is therefore essential to enable the next generation of even more capable LLMs. While 8-bit floating point (FP8) training is now widely adopted, transitioning to even narrower precision, such as 4-bit floating point (FP4), could unlock additional improvements in computational speed and resource utilization. However, quantization at this level poses challenges to training stability, convergence, and implementation, notably for large-scale models trained on long token horizons. In this study, we introduce a novel approach for stable and accurate training of large language models (LLMs) using the NVFP4 format. Our method integrates Random Hadamard transforms (RHT) to bound block-level outliers, employs a two-dimensional quantization scheme for consistent representations across both the forward and backward passes, utilizes stochastic rounding for unbiased gradient estimation, and incorporates selective high-precision layers. We validate our approach by training a 12-billion-parameter model on 10 trillion tokens -- the longest publicly documented training run in 4-bit precision to date. Our results show that the model trained with our NVFP4-based pretraining technique achieves training loss and downstream task accuracies comparable to an FP8 baseline. These findings highlight that NVFP4, when combined with our training approach, represents a major step forward in narrow-precision LLM training algorithms.

nvidia NVIDIA
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Sep 29, 2025 2

Benchmarking Document Parsers on Mathematical Formula Extraction from PDFs

Correctly parsing mathematical formulas from PDFs is critical for training large language models and building scientific knowledge bases from academic literature, yet existing benchmarks either exclude formulas entirely or lack semantically-aware evaluation metrics. We introduce a novel benchmarking framework centered on synthetically generated PDFs with precise LaTeX ground truth, enabling systematic control over layout, formulas, and content characteristics. A key methodological contribution is pioneering LLM-as-a-judge for semantic formula assessment, combined with a robust two-stage matching pipeline that handles parser output inconsistencies. Through human validation on 250 formula pairs (750 ratings from 30 evaluators), we demonstrate that LLM-based evaluation achieves substantially higher correlation with human judgment (Pearson r=0.78) compared to CDM (r=0.34) and text similarity (r~0). Evaluating 20+ contemporary PDF parsers (including specialized OCR models, vision-language models, and rule-based approaches) across 100 synthetic documents with 2,000+ formulas reveals significant performance disparities. Our findings provide crucial insights for practitioners selecting parsers for downstream applications and establish a robust, scalable methodology that enables reproducible evaluation of PDF formula extraction quality. Code and benchmark data: https://github.com/phorn1/pdf-parse-bench

  • 2 authors
·
Dec 10, 2025

Test-Time Compute for Tabular Foundation Models: Mechanisms, Gains, and Limits

Which forms of test-time compute improve the predictions of strong pretrained tabular foundation models (TFMs)? We systematically study this along three axes: adaptation, aggregation, and context construction. Our evaluation spans modern TFMs across the TabArena benchmark, supplemented by experiments on wide and large-scale tables from OpenML. For adaptation, we introduce DiagScale, a diagonal query-key similarity update. It trains only 0.003-0.03% of model parameters and achieves gains comparable to full fine-tuning across three independently pretrained backbones. For aggregation, both pool composition and selection strategy matter. TabPFN-3 already averages predictions from different preprocessing variants of the same data, and adding more such predictions yields diminishing returns. With a broader pool of 96 configurations, greedy selection reduces error by 2.4% relative to the default predictor, but uniform averaging increases error. For context construction, attention-guided retrieval improves TabPFN-3's predictions on some large tables and supports source pools beyond the full context memory limit. The context expansion methods we test yield no consistent improvement. Taken together, our results suggest that adaptation and selective aggregation yield consistent benchmark-level gains. The benefits of context construction depend more on the task and data regime. Adaptation and aggregation over the same backbone yield further gains when combined, but require substantially more computation than default inference. These trade-offs motivate choosing strategies according to the available computation budget. Code is available at https://github.com/kanghui-learning/test-time-compute-for-tabular-foundation-models.

  • 8 authors
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Oct 7

SynCode: LLM Generation with Grammar Augmentation

LLMs are widely used in complex AI applications. These applications underscore the need for LLM outputs to adhere to a specific format, for their integration with other components in the systems. Typically the format rules e.g., for data serialization formats such as JSON, YAML, or Code in Programming Language are expressed as context-free grammar (CFG). Due to the hallucinations and unreliability of LLMs, instructing LLMs to adhere to specified syntax becomes an increasingly important challenge. We present SynCode, a novel framework for efficient and general syntactical decoding with LLMs, to address this challenge. SynCode leverages the CFG of a formal language, utilizing an offline-constructed efficient lookup table called DFA mask store based on the discrete finite automaton (DFA) of the language grammar terminals. We demonstrate SynCode's soundness and completeness given the CFG of the formal language, presenting its ability to retain syntactically valid tokens while rejecting invalid ones. SynCode seamlessly integrates with any language defined by CFG, as evidenced by experiments focusing on generating JSON, Python, and Go outputs. Our experiments evaluating the effectiveness of SynCode for JSON generation demonstrate that SynCode eliminates all syntax errors and significantly outperforms state-of-the-art baselines. Furthermore, our results underscore how SynCode significantly reduces 96.07% of syntax errors in generated Python and Go code, showcasing its substantial impact on enhancing syntactical precision in LLM generation. Our code is available at https://github.com/uiuc-focal-lab/syncode

  • 5 authors
·
Mar 3, 2024

Quantifying Language Models' Sensitivity to Spurious Features in Prompt Design or: How I learned to start worrying about prompt formatting

As large language models (LLMs) are adopted as a fundamental component of language technologies, it is crucial to accurately characterize their performance. Because choices in prompt design can strongly influence model behavior, this design process is critical in effectively using any modern pre-trained generative language model. In this work, we focus on LLM sensitivity to a quintessential class of meaning-preserving design choices: prompt formatting. We find that several widely used open-source LLMs are extremely sensitive to subtle changes in prompt formatting in few-shot settings, with performance differences of up to 76 accuracy points when evaluated using LLaMA-2-13B. Sensitivity remains even when increasing model size, the number of few-shot examples, or performing instruction tuning. Our analysis suggests that work evaluating LLMs with prompting-based methods would benefit from reporting a range of performance across plausible prompt formats, instead of the currently-standard practice of reporting performance on a single format. We also show that format performance only weakly correlates between models, which puts into question the methodological validity of comparing models with an arbitrarily chosen, fixed prompt format. To facilitate systematic analysis we propose FormatSpread, an algorithm that rapidly evaluates a sampled set of plausible prompt formats for a given task, and reports the interval of expected performance without accessing model weights. Furthermore, we present a suite of analyses that characterize the nature of this sensitivity, including exploring the influence of particular atomic perturbations and the internal representation of particular formats.

  • 4 authors
·
Oct 17, 2023

Image-based table recognition: data, model, and evaluation

Important information that relates to a specific topic in a document is often organized in tabular format to assist readers with information retrieval and comparison, which may be difficult to provide in natural language. However, tabular data in unstructured digital documents, e.g., Portable Document Format (PDF) and images, are difficult to parse into structured machine-readable format, due to complexity and diversity in their structure and style. To facilitate image-based table recognition with deep learning, we develop the largest publicly available table recognition dataset PubTabNet (https://github.com/ibm-aur-nlp/PubTabNet), containing 568k table images with corresponding structured HTML representation. PubTabNet is automatically generated by matching the XML and PDF representations of the scientific articles in PubMed Central Open Access Subset (PMCOA). We also propose a novel attention-based encoder-dual-decoder (EDD) architecture that converts images of tables into HTML code. The model has a structure decoder which reconstructs the table structure and helps the cell decoder to recognize cell content. In addition, we propose a new Tree-Edit-Distance-based Similarity (TEDS) metric for table recognition, which more appropriately captures multi-hop cell misalignment and OCR errors than the pre-established metric. The experiments demonstrate that the EDD model can accurately recognize complex tables solely relying on the image representation, outperforming the state-of-the-art by 9.7% absolute TEDS score.

  • 3 authors
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Nov 24, 2019

Solar System Elemental Abundances from the Solar Photosphere and CI-Chondrites

Solar photospheric abundances and CI-chondrite compositions are reviewed and updated to obtain representative solar system abundances of the elements and their isotopes. The new photospheric abundances obtained here lead to higher solar metallicity. Full 3D NLTE photospheric analyses are only available for 11 elements. A quality index for analyses is introduced. For several elements, uncertainties remain large. Protosolar mass fractions are H (X = 0.7060), He (Y = 0.2753), and for metals Li to U (Z = 0.0187). The protosolar (C+N)/H agrees within 13% with the ratio for the solar core from the Borexino experiment. Elemental abundances in CI-chondrites were screened by analytical methods, sample sizes, and evaluated using concentration frequency distributions. Aqueously mobile elements (e.g., alkalis, alkaline earths, etc.) often deviate from normal distributions indicating mobilization and/or sequestration into carbonates, phosphates, and sulfates. Revised CI-chondrite abundances of non-volatile elements are similar to earlier estimates. The moderately volatile elements F and Sb are higher than before, as are C, Br and I, whereas the CI-abundances of Hg and N are now significantly lower. The solar system nuclide distribution curves of s-process elements agree within 4% with s-process predictions of Galactic chemical evolution models. P-process nuclide distributions are assessed. No obvious correlation of CI-chondritic to solar elemental abundance ratios with condensation temperatures is observed, nor is there one for ratios of CI-chondrites/solar wind abundances.

  • 3 authors
·
Feb 14, 2025

FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models

Large language models (LLMs) have gained significant attention in chemistry. However, most existing datasets center on molecular-level property prediction and overlook the role of fine-grained functional group (FG) information. Incorporating FG-level data can provide valuable prior knowledge that links molecular structures with textual descriptions, which can be used to build more interpretable, structure-aware LLMs for reasoning on molecule-related tasks. Moreover, LLMs can learn from such fine-grained information to uncover hidden relationships between specific functional groups and molecular properties, thereby advancing molecular design and drug discovery. Here, we introduce FGBench, a dataset comprising 625K molecular property reasoning problems with functional group information. Functional groups are precisely annotated and localized within the molecule, which ensures the dataset's interoperability thereby facilitating further multimodal applications. FGBench includes both regression and classification tasks on 245 different functional groups across three categories for molecular property reasoning: (1) single functional group impacts, (2) multiple functional group interactions, and (3) direct molecular comparisons. In the benchmark of state-of-the-art LLMs on 7K curated data, the results indicate that current LLMs struggle with FG-level property reasoning, highlighting the need to enhance reasoning capabilities in LLMs for chemistry tasks. We anticipate that the methodology employed in FGBench to construct datasets with functional group-level information will serve as a foundational framework for generating new question-answer pairs, enabling LLMs to better understand fine-grained molecular structure-property relationships. The dataset and evaluation code are available at https://github.com/xuanliugit/FGBench.

  • 5 authors
·
Aug 1, 2025

MagicPose4D: Crafting Articulated Models with Appearance and Motion Control

With the success of 2D and 3D visual generative models, there is growing interest in generating 4D content. Existing methods primarily rely on text prompts to produce 4D content, but they often fall short of accurately defining complex or rare motions. To address this limitation, we propose MagicPose4D, a novel framework for refined control over both appearance and motion in 4D generation. Unlike traditional methods, MagicPose4D accepts monocular videos as motion prompts, enabling precise and customizable motion generation. MagicPose4D comprises two key modules: i) Dual-Phase 4D Reconstruction Module} which operates in two phases. The first phase focuses on capturing the model's shape using accurate 2D supervision and less accurate but geometrically informative 3D pseudo-supervision without imposing skeleton constraints. The second phase refines the model using more accurate pseudo-3D supervision, obtained in the first phase and introduces kinematic chain-based skeleton constraints to ensure physical plausibility. Additionally, we propose a Global-local Chamfer loss that aligns the overall distribution of predicted mesh vertices with the supervision while maintaining part-level alignment without extra annotations. ii) Cross-category Motion Transfer Module} leverages the predictions from the 4D reconstruction module and uses a kinematic-chain-based skeleton to achieve cross-category motion transfer. It ensures smooth transitions between frames through dynamic rigidity, facilitating robust generalization without additional training. Through extensive experiments, we demonstrate that MagicPose4D significantly improves the accuracy and consistency of 4D content generation, outperforming existing methods in various benchmarks.

  • 5 authors
·
May 22, 2024

RV565: Cross-Layer Co-Design for Frame-Independent Video Playback on MicroPython-Class ESP32-S3 Systems

Video on SPI-attached microcontroller displays is limited less by decoding than by where each byte lives and which stages run serially. We present RV565, a decode framework for frame-independent video whose decoded representation is the panel's native RGB565 format, and evaluate it on an ESP32-S3 with two ten-second windows of an openly licensed film. A serial path - inflate, then scale into internal-memory stripes overlapped with SPI direct-memory-access (DMA) transfers - meets the 41.7 ms deadline on the lighter window but misses all 7,200 frames of the heavier one. RV565's dual-core pipeline inflates the next frame on the second core during the transfer and sustains 24 FPS with zero misses and 10.3 ms of slack on both windows; frame time then equals the display transfer, which runs at 98.1% of the 40 MHz wire-time bound. Because frames are independent, inflation time is linear in the compressed length stored in the container (pooled r^2 = 0.9987): a model fitted on one window predicts the other within 0.04 ms and identifies from metadata alone which window the serial path cannot schedule. We show why Deflate cannot exploit co-located temporal redundancy in RGB565 frames larger than 128x128 pixels and measure the price: a shared Deflate stream changes size by at most 1.1%, whereas an explicit XOR delta would save 46-80%. Inside OreoOS, a MicroPython application operating system, firmware inflation alone reaches 12.2 FPS; stage timing attributes the 80.4 ms frame time to serialized filesystem input, external-RAM placement, and blocking presentation, with 0.8 ms of interpreter overhead. Firmware, measurements, and analysis scripts are released.

  • 2 authors
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Oct 21

Enabling Domain-Specific Atomistic Models: A Machine Learning Potential for the Solid Acid Family

Machine-learned interatomic potentials trained across the periodic table have made atomistic simulation broadly accessible, and specializing them to a single compound class is widely expected to improve accuracy. Yet examples remain scarce, and fewer still surpass universal models in speed or reach a higher level of electronic-structure theory. Here we present a potential that is universal within the class of water-free solid-state hydrogen-bond network mediated proton conductors rather than across chemistry and a database of 4.4 million first-principles configurations spanning 55 materials. It surpasses leading general-purpose potentials across this domain, recovering measured activation energies and the ordering of anion rotational dynamics that those models miss; agreement on static structure does not imply agreement on transport. Accuracy falls for compositions far from the training set but stays competitive for close structural relatives, and a higher level of electronic-structure theory is reached with a few hundred additional configurations per material. We further introduce a compact variant carrying a fifth of the parameters, faster still and yet more accurate than every general-purpose model tested. It sustains more than a quarter of a million atoms on a single graphics processor, placing grain boundaries and the transition into the highly conducting phase within reach, and making a quantum treatment of the protons affordable. Reference accuracy and accessible system size thus become largely independent, offering a template for other compound classes.

  • 3 authors
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Sep 28

Canonical and DLPNO-based G4(MP2)XK-inspired composite wavefunction methods parametrized against large and chemically diverse training sets: Are they more accurate and/or robust than double hybrid DFT?

The large and chemically diverse GMTKN55 benchmark was used as a training set for parametrizing composite wave function thermochemistry protocols akin to G4(MP2)XK theory (Chan et al, JCTC 2019, 15, 4478-4484). Even after reparametrization, the GMTKN55 WTMAD2 (weighted mean absolute deviation, type 2) for G4(MP2)-XK is actually inferior to that of the best rung-4 DFT functional, wB97M-V. By increasing the basis set for the MP2 part to def2-QZVPPD, we were able to substantially improve performance at modest cost (if an RI-MP2 approximation is made), with WTMAD2 for this G4(MP2)-XK-D method now comparable to the better rung-5 functionals (albeit at greater cost). A three-tier approach with a scaled MP3/def2-TZVPP intermediate step, however, leads to a G4(MP3)-D method that is markedly superior to even the best double hybrids wB97M(2) and revDSD-PBEP86-D4. Evaluating the CCSD(T) component with a triple-zeta, rather than split-valence, basis set yields only a modest further improvement that is incommensurate with the drastic increase in computational cost. G4(MP3)-D and G4(MP2)- XK-D have about 40% better WTMAD2, at similar or lower computational cost, than their counterparts G4 and G4(MP2), respectively: detailed comparison reveals that the difference lies in larger molecules due to basis set incompleteness error. An E2/ {T,Q} extrapolation and a CCSD(T)/def2-TZVP step provided the G4-T method of high accuracy and with just three fitted parameters. Using KS orbitals in MP2 leads to the G4(MP3|KS)-D method, which entirely eliminates the CCSD(T) step and has no steps costlier than scaled MP3; this shows a path forward to further improvements in double-hybrid density functional methods. G4-T-DLPNO, a variant in which post-MP2 corrections are evaluated at the DLPNO- CCSD(T) level, achieves nearly the accuracy of G4-T but is applicable to much larger systems.

  • 2 authors
·
Jun 8, 2020