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Dec 11

CorDA: Context-Oriented Decomposition Adaptation of Large Language Models

Current parameter-efficient fine-tuning (PEFT) methods build adapters without considering the context of downstream task to learn, or the context of important knowledge to maintain. As a result, there is often a performance gap compared to full-parameter finetuning, and meanwhile the finetuned model suffers from catastrophic forgetting of the pre-trained world knowledge. In this paper, we propose CorDA, a Context-oriented Decomposition Adaptation method that builds learnable adapters from weight decomposition oriented by the context of downstream task or world knowledge. Concretely, we collect a few data samples, and perform singular value decomposition for each linear layer of a pre-trained LLM multiplied by the covariance matrix of the input activation using these samples. By doing so, the context of the representative samples is captured through deciding the factorizing orientation. Our method enables two options, the knowledge-preserved adaptation and the instruction-previewed adaptation. For the former, we use question-answering samples to obtain the covariance matrices, and use the decomposed components with the smallest r singular values to initialize a learnable adapter, with the others frozen such that the world knowledge is better preserved. For the latter, we use the instruction data from the finetuning task, such as math or coding, to orientate the decomposition and train the largest r components that capture the main characteristics of the task to learn. We conduct extensive experiments on Math, Code, and Instruction Following tasks. Our knowledge-preserved adaptation not only achieves better performance than LoRA on finetuning tasks, but also mitigates the forgetting of world knowledge. Our instruction-previewed adaptation is able to further enhance the finetuning performance, surpassing full-parameter finetuning and the state-of-the-art PEFT methods.

  • 7 authors
·
Jun 7, 2024

BitStack: Fine-Grained Size Control for Compressed Large Language Models in Variable Memory Environments

Large language models (LLMs) have revolutionized numerous applications, yet their deployment remains challenged by memory constraints on local devices. While scaling laws have enhanced LLM capabilities, the primary bottleneck has shifted from capability to availability, emphasizing the need for efficient memory management. Traditional compression methods, such as quantization, often require predefined compression ratios and separate compression processes for each setting, complicating deployment in variable memory environments. In this paper, we introduce BitStack, a novel, training-free weight compression approach that enables megabyte-level trade-offs between memory usage and model performance. By leveraging weight decomposition, BitStack can dynamically adjust the model size with minimal transmission between running memory and storage devices. Our approach iteratively decomposes weight matrices while considering the significance of each parameter, resulting in an approximately 1-bit per parameter residual block in each decomposition iteration. These blocks are sorted and stacked in storage as basic transmission units, with different quantities loaded based on current memory availability. Extensive experiments across a wide range of tasks demonstrate that, despite offering fine-grained size control, BitStack consistently matches or surpasses strong quantization baselines, particularly at extreme compression ratios. To the best of our knowledge, this is the first decomposition-based method that effectively bridges the gap to practical compression techniques like quantization. Code is available at https://github.com/xinghaow99/BitStack.

  • 6 authors
·
Oct 31, 2024 6

MODNet: Real-Time Trimap-Free Portrait Matting via Objective Decomposition

Existing portrait matting methods either require auxiliary inputs that are costly to obtain or involve multiple stages that are computationally expensive, making them less suitable for real-time applications. In this work, we present a light-weight matting objective decomposition network (MODNet) for portrait matting in real-time with a single input image. The key idea behind our efficient design is by optimizing a series of sub-objectives simultaneously via explicit constraints. In addition, MODNet includes two novel techniques for improving model efficiency and robustness. First, an Efficient Atrous Spatial Pyramid Pooling (e-ASPP) module is introduced to fuse multi-scale features for semantic estimation. Second, a self-supervised sub-objectives consistency (SOC) strategy is proposed to adapt MODNet to real-world data to address the domain shift problem common to trimap-free methods. MODNet is easy to be trained in an end-to-end manner. It is much faster than contemporaneous methods and runs at 67 frames per second on a 1080Ti GPU. Experiments show that MODNet outperforms prior trimap-free methods by a large margin on both Adobe Matting Dataset and a carefully designed photographic portrait matting (PPM-100) benchmark proposed by us. Further, MODNet achieves remarkable results on daily photos and videos. Our code and models are available at https://github.com/ZHKKKe/MODNet, and the PPM-100 benchmark is released at https://github.com/ZHKKKe/PPM.

  • 5 authors
·
Nov 24, 2020

LOST: Low-rank and Sparse Pre-training for Large Language Models

While large language models (LLMs) have achieved remarkable performance across a wide range of tasks, their massive scale incurs prohibitive computational and memory costs for pre-training from scratch. Recent studies have investigated the use of low-rank parameterization as a means of reducing model size and training cost. In this context, sparsity is often employed as a complementary technique to recover important information lost in low-rank compression by capturing salient features in the residual space. However, existing approaches typically combine low-rank and sparse components in a simplistic or ad hoc manner, often resulting in undesirable performance degradation compared to full-rank training. In this paper, we propose LOw-rank and Sparse pre-Training (LOST) for LLMs, a novel method that ingeniously integrates low-rank and sparse structures to enable effective training of LLMs from scratch under strict efficiency constraints. LOST applies singular value decomposition to weight matrices, preserving the dominant low-rank components, while allocating the remaining singular values to construct channel-wise sparse components to complement the expressiveness of low-rank training. We evaluate LOST on LLM pretraining ranging from 60M to 7B parameters. Our experiments show that LOST achieves competitive or superior performance compared to full-rank models, while significantly reducing both memory and compute overhead. Moreover, Code is available at https://github.com/JiaxiLi1/LOST-Low-rank-and-Sparse-Training-for-Large-Language-Models{LOST Repo}

  • 9 authors
·
Aug 4

Singular Value Decomposition on Kronecker Adaptation for Large Language Model

Large pre-trained Transformer models achieve state-of-the-art results across diverse language and reasoning tasks, but full fine-tuning incurs substantial storage, memory, and computational overhead. Parameter-efficient fine-tuning (PEFT) methods mitigate these costs by learning only a small subset of task-specific parameters, yet existing approaches either introduce inference-time latency (adapter modules), suffer from suboptimal convergence (randomly initialized low-rank updates), or rely on fixed rank choices that may not match task complexity (Kronecker-based decompositions). We propose SoKA (SVD on Kronecker Adaptation), a novel PEFT strategy that combines Kronecker-product tensor factorization with SVD-driven initialization and spectrum-aware dynamic rank selection. Our Kronecker-Product SVD (KPSVD) procedure extracts principal components of the full weight update into compact Kronecker factors, while an adaptive rank selection algorithm uses energy-threshold and elbow-point criteria to prune negligible components. Empirical evaluation on LLaMA2-7B across arithmetic reasoning (GSM8K), formal mathematics (MATH), and code generation (MBPP) demonstrates that SoKA requires only 0.99M trainable parameters, 25% fewer than LoRA/PiSSA, while matching or exceeding baseline performance. Moreover, SoKA exhibits faster convergence and more stable gradients, highlighting its robustness and efficiency for large-scale model adaptation.

  • 2 authors
·
Jun 18

Transformed Low-rank Adaptation via Tensor Decomposition and Its Applications to Text-to-image Models

Parameter-Efficient Fine-Tuning (PEFT) of text-to-image models has become an increasingly popular technique with many applications. Among the various PEFT methods, Low-Rank Adaptation (LoRA) and its variants have gained significant attention due to their effectiveness, enabling users to fine-tune models with limited computational resources. However, the approximation gap between the low-rank assumption and desired fine-tuning weights prevents the simultaneous acquisition of ultra-parameter-efficiency and better performance. To reduce this gap and further improve the power of LoRA, we propose a new PEFT method that combines two classes of adaptations, namely, transform and residual adaptations. In specific, we first apply a full-rank and dense transform to the pre-trained weight. This learnable transform is expected to align the pre-trained weight as closely as possible to the desired weight, thereby reducing the rank of the residual weight. Then, the residual part can be effectively approximated by more compact and parameter-efficient structures, with a smaller approximation error. To achieve ultra-parameter-efficiency in practice, we design highly flexible and effective tensor decompositions for both the transform and residual adaptations. Additionally, popular PEFT methods such as DoRA can be summarized under this transform plus residual adaptation scheme. Experiments are conducted on fine-tuning Stable Diffusion models in subject-driven and controllable generation. The results manifest that our method can achieve better performances and parameter efficiency compared to LoRA and several baselines.

  • 5 authors
·
Jan 15

LQ-LoRA: Low-rank Plus Quantized Matrix Decomposition for Efficient Language Model Finetuning

We propose a simple approach for memory-efficient adaptation of pretrained language models. Our approach uses an iterative algorithm to decompose each pretrained matrix into a high-precision low-rank component and a memory-efficient quantized component. During finetuning, the quantized component remains fixed and only the low-rank component is updated. We present an integer linear programming formulation of the quantization component which enables dynamic configuration of quantization parameters (e.g., bit-width, block size) for each matrix given an overall target memory budget. We further explore a data-aware version of the algorithm which uses an approximation of the Fisher information matrix to weight the reconstruction objective during matrix decomposition. Experiments on adapting RoBERTa and LLaMA-2 (7B and 70B) demonstrate that our low-rank plus quantized matrix decomposition approach (LQ-LoRA) outperforms strong QLoRA and GPTQ-LoRA baselines and moreover enables more aggressive quantization. For example, on the OpenAssistant benchmark LQ-LoRA is able to learn a 2.5-bit LLaMA-2 model that is competitive with a model finetuned with 4-bit QLoRA. When finetuned on a language modeling calibration dataset, LQ-LoRA can also be used for model compression; in this setting our 2.75-bit LLaMA-2-70B model (which has 2.85 bits on average when including the low-rank components and requires 27GB of GPU memory) is competitive with the original model in full precision.

  • 4 authors
·
Nov 20, 2023

JADES: A Universal Framework for Jailbreak Assessment via Decompositional Scoring

Accurately determining whether a jailbreak attempt has succeeded is a fundamental yet unresolved challenge. Existing evaluation methods rely on misaligned proxy indicators or naive holistic judgments. They frequently misinterpret model responses, leading to inconsistent and subjective assessments that misalign with human perception. To address this gap, we introduce JADES (Jailbreak Assessment via Decompositional Scoring), a universal jailbreak evaluation framework. Its key mechanism is to automatically decompose an input harmful question into a set of weighted sub-questions, score each sub-answer, and weight-aggregate the sub-scores into a final decision. JADES also incorporates an optional fact-checking module to strengthen the detection of hallucinations in jailbreak responses. We validate JADES on JailbreakQR, a newly introduced benchmark proposed in this work, consisting of 400 pairs of jailbreak prompts and responses, each meticulously annotated by humans. In a binary setting (success/failure), JADES achieves 98.5% agreement with human evaluators, outperforming strong baselines by over 9%. Re-evaluating five popular attacks on four LLMs reveals substantial overestimation (e.g., LAA's attack success rate on GPT-3.5-Turbo drops from 93% to 69%). Our results show that JADES could deliver accurate, consistent, and interpretable evaluations, providing a reliable basis for measuring future jailbreak attacks.

  • 9 authors
·
Aug 28

Talking Heads: Understanding Inter-layer Communication in Transformer Language Models

Although it is known that transformer language models (LMs) pass features from early layers to later layers, it is not well understood how this information is represented and routed by the model. By analyzing particular mechanism LMs use to accomplish this, we find that it is also used to recall items from a list, and show that this mechanism can explain an otherwise arbitrary-seeming sensitivity of the model to the order of items in the prompt. Specifically, we find that models write into low-rank subspaces of the residual stream to represent features which are then read out by specific later layers, forming low-rank communication channels between layers. By decomposing attention head weight matrices with the Singular Value Decomposition (SVD), we find that previously described interactions between heads separated by one or more layers can be predicted via analysis of their weight matrices. We show that it is possible to manipulate the internal model representations as well as edit model weights based on the mechanism we discover in order to significantly improve performance on our synthetic Laundry List task, which requires recall from a list, often improving task accuracy by over 20%. Our analysis reveals a surprisingly intricate interpretable structure learned from language model pretraining, and helps us understand why sophisticated LMs sometimes fail in simple domains, facilitating future analysis of more complex behaviors.

  • 3 authors
·
Jun 13, 2024

Kernelized Sparse Fine-Tuning with Bi-level Parameter Competition for Vision Models

Parameter-efficient fine-tuning (PEFT) aims to adapt pre-trained vision models to downstream tasks. Among PEFT paradigms, sparse tuning achieves remarkable performance by adjusting only the weights most relevant to downstream tasks, rather than densely tuning the entire weight matrix. Current methods follow a two-stage paradigm. First, it locates task-relevant weights by gradient information, which overlooks the parameter adjustments during fine-tuning and limits the performance. Second, it updates only the located weights by applying a sparse mask to the gradient of the weight matrix, which results in high memory usage due to the storage of all weight matrices in the optimizer. In this paper, we propose a one-stage method named SNELLA to overcome the above limitations. For memory usage, SNELLA selectively updates the weight matrix by adding it to another sparse matrix that is merged by two low-rank learnable matrices. We extend the low-rank decomposition by introducing nonlinear kernel functions, thereby increasing the rank of the resulting merged matrix to prevent the interdependency among weight updates, enabling better adaptation to downstream tasks. For locating task-relevant weights, we propose an adaptive bi-level sparsity allocation mechanism that encourages weights to compete across and inside layers based on their importance scores in an end-to-end manner. Extensive experiments are conducted on classification, segmentation, and generation tasks using different pre-trained vision models. The results show that SNELLA achieves SOTA performance with low memory usage. Notably, SNELLA obtains 1.8% (91.9% v.s. 90.1%) higher Top-1 accuracy on the FGVC benchmark compared to SPT-LoRA. Compared to previous methods, SNELLA achieves a memory reduction of 31.1%-39.9% across models with parameter scales from 86M to 632M. Our source codes are available at https://github.com/ssfgunner/SNELL.

  • 4 authors
·
Oct 27

LoRA vs Full Fine-tuning: An Illusion of Equivalence

Fine-tuning is a crucial paradigm for adapting pre-trained large language models to downstream tasks. Recently, methods like Low-Rank Adaptation (LoRA) have been shown to match the performance of fully fine-tuned models on various tasks with an extreme reduction in the number of trainable parameters. Even in settings where both methods learn similarly accurate models, are their learned solutions really equivalent? We study how different fine-tuning methods change pre-trained models by analyzing the model's weight matrices through the lens of their spectral properties. We find that full fine-tuning and LoRA yield weight matrices whose singular value decompositions exhibit very different structure; moreover, the fine-tuned models themselves show distinct generalization behaviors when tested outside the adaptation task's distribution. More specifically, we first show that the weight matrices trained with LoRA have new, high-ranking singular vectors, which we call intruder dimensions. Intruder dimensions do not appear during full fine-tuning. Second, we show that LoRA models with intruder dimensions, despite achieving similar performance to full fine-tuning on the target task, become worse models of the pre-training distribution and adapt less robustly to multiple tasks sequentially. Higher-rank, rank-stabilized LoRA models closely mirror full fine-tuning, even when performing on par with lower-rank LoRA models on the same tasks. These results suggest that models updated with LoRA and full fine-tuning access different parts of parameter space, even when they perform equally on the fine-tuned distribution. We conclude by examining why intruder dimensions appear in LoRA fine-tuned models, why they are undesirable, and how their effects can be minimized.

  • 4 authors
·
Oct 28, 2024

Simple Hardware-Efficient Long Convolutions for Sequence Modeling

State space models (SSMs) have high performance on long sequence modeling but require sophisticated initialization techniques and specialized implementations for high quality and runtime performance. We study whether a simple alternative can match SSMs in performance and efficiency: directly learning long convolutions over the sequence. We find that a key requirement to achieving high performance is keeping the convolution kernels smooth. We find that simple interventions--such as squashing the kernel weights--result in smooth kernels and recover SSM performance on a range of tasks including the long range arena, image classification, language modeling, and brain data modeling. Next, we develop FlashButterfly, an IO-aware algorithm to improve the runtime performance of long convolutions. FlashButterfly appeals to classic Butterfly decompositions of the convolution to reduce GPU memory IO and increase FLOP utilization. FlashButterfly speeds up convolutions by 2.2times, and allows us to train on Path256, a challenging task with sequence length 64K, where we set state-of-the-art by 29.1 points while training 7.2times faster than prior work. Lastly, we introduce an extension to FlashButterfly that learns the coefficients of the Butterfly decomposition, increasing expressivity without increasing runtime. Using this extension, we outperform a Transformer on WikiText103 by 0.2 PPL with 30% fewer parameters.

  • 8 authors
·
Feb 13, 2023

LoRA-based methods on Unet for transfer learning in Subarachnoid Hematoma Segmentation

Aneurysmal subarachnoid hemorrhage (SAH) is a life-threatening neurological emergency with mortality rates exceeding 30%. Transfer learning from related hematoma types represents a potentially valuable but underexplored approach. Although Unet architectures remain the gold standard for medical image segmentation due to their effectiveness on limited datasets, Low-Rank Adaptation (LoRA) methods for parameter-efficient transfer learning have been rarely applied to convolutional neural networks in medical imaging contexts. We implemented a Unet architecture pre-trained on computed tomography scans from 124 traumatic brain injury patients across multiple institutions, then fine-tuned on 30 aneurysmal SAH patients from the University of Michigan Health System using 3-fold cross-validation. We developed a novel CP-LoRA method based on tensor CP-decomposition and introduced DoRA variants (DoRA-C, convDoRA, CP-DoRA) that decompose weight matrices into magnitude and directional components. We compared these approaches against existing LoRA methods (LoRA-C, convLoRA) and standard fine-tuning strategies across different modules on a multi-view Unet model. LoRA-based methods consistently outperformed standard Unet fine-tuning. Performance varied by hemorrhage volume, with all methods showing improved accuracy for larger volumes. CP-LoRA achieved comparable performance to existing methods while using significantly fewer parameters. Over-parameterization with higher ranks consistently yielded better performance than strictly low-rank adaptations. This study demonstrates that transfer learning between hematoma types is feasible and that LoRA-based methods significantly outperform conventional Unet fine-tuning for aneurysmal SAH segmentation.

  • 7 authors
·
Aug 3

UniQL: Unified Quantization and Low-rank Compression for Adaptive Edge LLMs

Deploying large language model (LLM) models on mobile platforms faces significant challenges due to the limited memory and shared computational resources of the device. Resource availability may be an issue as it is directly impacted by the current device workload, adding to the uncertainty of model deployment. We introduce UniQL, a unified post-training quantization and low-rank compression framework with on-device configurable pruning rates for edge LLMs. UniQL is a general framework that integrates quantization and low-rank compression for Transformers, State Space Models (SSMs), and hybrid models to support diverse edge applications. In our proposed joint framework, we introduce an efficient structured weight-sorting method that speeds up computation by 20x, quantization-aware singular value decomposition (SVD) to minimize quantization errors, state-aware weight sorting for SSMs, and a fused rotary positional embedding (RoPE) kernel for pruned models. Our framework performs weight-sorting, fine-tuning, and quantization in the cloud in a single-pass workflow, while enabling on-device configurable pruning rates up to 35%. Our experiments show that quantized and pruned models achieve a memory reduction of 4x-5.7x and a token-throughput improvement of 2.7x-3.4x, maintaining accuracy within 5% of the original models at 15% pruning across Transformers (Llama3 and Qwen2.5), SSMs (Mamba2), and hybrid models (Nemotron-H and Bamba-v2). The code and quantized models are available at: https://github.com/enyac-group/UniQL.

DenseShift: Towards Accurate and Transferable Low-Bit Shift Network

Deploying deep neural networks on low-resource edge devices is challenging due to their ever-increasing resource requirements. Recent investigations propose multiplication-free neural networks to reduce computation and memory consumption. Shift neural network is one of the most effective tools towards these reductions. However, existing low-bit shift networks are not as accurate as their full precision counterparts and cannot efficiently transfer to a wide range of tasks due to their inherent design flaws. We propose DenseShift network that exploits the following novel designs. First, we demonstrate that the zero-weight values in low-bit shift networks are neither useful to the model capacity nor simplify the model inference. Therefore, we propose to use a zero-free shifting mechanism to simplify inference while increasing the model capacity. Second, we design a new metric to measure the weight freezing issue in training low-bit shift networks, and propose a sign-scale decomposition to improve the training efficiency. Third, we propose the low-variance random initialization strategy to improve the model's performance in transfer learning scenarios. We run extensive experiments on various computer vision and speech tasks. The experimental results show that DenseShift network significantly outperforms existing low-bit multiplication-free networks and can achieve competitive performance to the full-precision counterpart. It also exhibits strong transfer learning performance with no drop in accuracy.

  • 6 authors
·
Aug 20, 2022

SVDQunat: Absorbing Outliers by Low-Rank Components for 4-Bit Diffusion Models

Diffusion models have been proven highly effective at generating high-quality images. However, as these models grow larger, they require significantly more memory and suffer from higher latency, posing substantial challenges for deployment. In this work, we aim to accelerate diffusion models by quantizing their weights and activations to 4 bits. At such an aggressive level, both weights and activations are highly sensitive, where conventional post-training quantization methods for large language models like smoothing become insufficient. To overcome this limitation, we propose SVDQuant, a new 4-bit quantization paradigm. Different from smoothing which redistributes outliers between weights and activations, our approach absorbs these outliers using a low-rank branch. We first consolidate the outliers by shifting them from activations to weights, then employ a high-precision low-rank branch to take in the weight outliers with Singular Value Decomposition (SVD). This process eases the quantization on both sides. However, na\"{\i}vely running the low-rank branch independently incurs significant overhead due to extra data movement of activations, negating the quantization speedup. To address this, we co-design an inference engine Nunchaku that fuses the kernels of the low-rank branch into those of the low-bit branch to cut off redundant memory access. It can also seamlessly support off-the-shelf low-rank adapters (LoRAs) without the need for re-quantization. Extensive experiments on SDXL, PixArt-Sigma, and FLUX.1 validate the effectiveness of SVDQuant in preserving image quality. We reduce the memory usage for the 12B FLUX.1 models by 3.5times, achieving 3.0times speedup over the 4-bit weight-only quantized baseline on the 16GB laptop 4090 GPU, paving the way for more interactive applications on PCs. Our quantization library and inference engine are open-sourced.

  • 10 authors
·
Nov 7, 2024 3

COSPADI: Compressing LLMs via Calibration-Guided Sparse Dictionary Learning

Post-training compression of large language models (LLMs) largely relies on low-rank weight approximation, which represents each column of a weight matrix in a shared low-dimensional subspace. While this is a computationally efficient strategy, the imposed structural constraint is rigid and can lead to a noticeable model accuracy drop. In this work, we propose CoSpaDi (Compression via Sparse Dictionary Learning), a novel training-free compression framework that replaces low-rank decomposition with a more flexible structured sparse factorization in which each weight matrix is represented with a dense dictionary and a column-sparse coefficient matrix. This formulation enables a union-of-subspaces representation: different columns of the original weight matrix are approximated in distinct subspaces spanned by adaptively selected dictionary atoms, offering greater expressiveness than a single invariant basis. Crucially, CoSpaDi leverages a small calibration dataset to optimize the factorization such that the output activations of compressed projection layers closely match those of the original ones, thereby minimizing functional reconstruction error rather than mere weight approximation. This data-aware strategy preserves better model fidelity without any fine-tuning under reasonable compression ratios. Moreover, the resulting structured sparsity allows efficient sparse-dense matrix multiplication and is compatible with post-training quantization for further memory and latency gains. We evaluate CoSpaDi across multiple Llama and Qwen models under per-layer and per-group settings at 20-50\% compression ratios, demonstrating consistent superiority over state-of-the-art data-aware low-rank methods both in accuracy and perplexity. Our results establish structured sparse dictionary learning as a powerful alternative to conventional low-rank approaches for efficient LLM deployment.

MTSAIR MTSAIR
·
Sep 26 2

SqueezeLLM: Dense-and-Sparse Quantization

Generative Large Language Models (LLMs) have demonstrated remarkable results for a wide range of tasks. However, deploying these models for inference has been a significant challenge due to their unprecedented resource requirements. This has forced existing deployment frameworks to use multi-GPU inference pipelines, which are often complex and costly, or to use smaller and less performant models. In this work, we demonstrate that the main bottleneck for generative inference with LLMs is memory bandwidth, rather than compute, specifically for single batch inference. While quantization has emerged as a promising solution by representing model weights with reduced precision, previous efforts have often resulted in notable performance degradation. To address this, we introduce SqueezeLLM, a post-training quantization framework that not only enables lossless compression to ultra-low precisions of up to 3-bit, but also achieves higher quantization performance under the same memory constraint. Our framework incorporates two novel ideas: (i) sensitivity-based non-uniform quantization, which searches for the optimal bit precision assignment based on second-order information; and (ii) the Dense-and-Sparse decomposition that stores outliers and sensitive weight values in an efficient sparse format. When applied to the LLaMA models, our 3-bit quantization significantly reduces the perplexity gap from the FP16 baseline by up to 2.1x as compared to the state-of-the-art methods with the same memory requirement. Furthermore, when deployed on an A6000 GPU, our quantized models achieve up to 2.3x speedup compared to the baseline. Our code is open-sourced and available online.

  • 8 authors
·
Jun 13, 2023

Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force Fields

Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for foundation machine-learning interatomic potentials (MLIPs) that bridge molecular, surface, and materials chemistry through cross-domain learning. First, we introduce enhancements to the MACE architecture that improve its performance on chemically diverse databases by increasing weight sharing across chemical elements and introducing non-linear factors into the tensor decomposition of the product basis. Second, we develop a multi-head replay post-training methodology that enables efficient knowledge transfer across diverse chemical domains. By fine-tuning on datasets at different levels of electronic structure theory, including inorganic crystals, molecular systems, surface chemistry, and reactive organic chemistry, we demonstrate that a single unified model achieves state-of-the-art performance across several chemical domains. Comprehensive benchmarking reveals superior cross-domain transferability compared with existing specialised and multi-task models, with notable improvements in molecular and surface properties while maintaining state-of-the-art performance in materials-property prediction.

  • 8 authors
·
Oct 29