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Nov 25

Crystal Transformer: Self-learning neural language model for Generative and Tinkering Design of Materials

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior performance in the generation, structure classification, and functional predictions for proteins and molecules with learned representations. However, most of the masking-based pre-trained language models are not designed for generative design, and their black-box nature makes it difficult to interpret their design logic. Here we propose BLMM Crystal Transformer, a neural network based probabilistic generative model for generative and tinkering design of inorganic materials. Our model is built on the blank filling language model for text generation and has demonstrated unique advantages in learning the "materials grammars" together with high-quality generation, interpretability, and data efficiency. It can generate chemically valid materials compositions with as high as 89.7\% charge neutrality and 84.8\% balanced electronegativity, which are more than 4 and 8 times higher compared to a pseudo random sampling baseline. The probabilistic generation process of BLMM allows it to recommend tinkering operations based on learned materials chemistry and makes it useful for materials doping. Combined with the TCSP crysal structure prediction algorithm, We have applied our model to discover a set of new materials as validated using DFT calculations. Our work thus brings the unsupervised transformer language models based generative artificial intelligence to inorganic materials. A user-friendly web app has been developed for computational materials doping and can be accessed freely at www.materialsatlas.org/blmtinker.

  • 7 authors
·
Apr 25, 2022

KGQuiz: Evaluating the Generalization of Encoded Knowledge in Large Language Models

Large language models (LLMs) demonstrate remarkable performance on knowledge-intensive tasks, suggesting that real-world knowledge is encoded in their model parameters. However, besides explorations on a few probing tasks in limited knowledge domains, it is not well understood how to evaluate LLMs' knowledge systematically and how well their knowledge abilities generalize, across a spectrum of knowledge domains and progressively complex task formats. To this end, we propose KGQuiz, a knowledge-intensive benchmark to comprehensively investigate the knowledge generalization abilities of LLMs. KGQuiz is a scalable framework constructed from triplet-based knowledge, which covers three knowledge domains and consists of five tasks with increasing complexity: true-or-false, multiple-choice QA, blank filling, factual editing, and open-ended knowledge generation. To gain a better understanding of LLMs' knowledge abilities and their generalization, we evaluate 10 open-source and black-box LLMs on the KGQuiz benchmark across the five knowledge-intensive tasks and knowledge domains. Extensive experiments demonstrate that LLMs achieve impressive performance in straightforward knowledge QA tasks, while settings and contexts requiring more complex reasoning or employing domain-specific facts still present significant challenges. We envision KGQuiz as a testbed to analyze such nuanced variations in performance across domains and task formats, and ultimately to understand, evaluate, and improve LLMs' knowledge abilities across a wide spectrum of knowledge domains and tasks.

  • 7 authors
·
Oct 15, 2023

Recovering Partially Corrupted Major Objects through Tri-modality Based Image Completion

Diffusion models have become widely adopted in image completion tasks, with text prompts commonly employed to ensure semantic coherence by providing high-level guidance. However, a persistent challenge arises when an object is partially obscured in the damaged region, yet its remaining parts are still visible in the background. While text prompts offer semantic direction, they often fail to precisely recover fine-grained structural details, such as the object's overall posture, ensuring alignment with the visible object information in the background. This limitation stems from the inability of text prompts to provide pixel-level specificity. To address this, we propose supplementing text-based guidance with a novel visual aid: a casual sketch, which can be roughly drawn by anyone based on visible object parts. This sketch supplies critical structural cues, enabling the generative model to produce an object structure that seamlessly integrates with the existing background. We introduce the Visual Sketch Self-Aware (VSSA) model, which integrates the casual sketch into each iterative step of the diffusion process, offering distinct advantages for partially corrupted scenarios. By blending sketch-derived features with those of the corrupted image, and leveraging text prompt guidance, the VSSA assists the diffusion model in generating images that preserve both the intended object semantics and structural consistency across the restored objects and original regions. To support this research, we created two datasets, CUB-sketch and MSCOCO-sketch, each combining images, sketches, and text. Extensive qualitative and quantitative experiments demonstrate that our approach outperforms several state-of-the-art methods.

  • 3 authors
·
Mar 10

Making the Most of your Model: Methods for Finetuning and Applying Pretrained Transformers

This thesis provides methods and analysis of models which make progress on this goal. The techniques outlined are task agnostic, and should provide benefit when used with nearly any transformer LM. We introduce two new finetuning methods which add new capabilities to the models they are used on. The first adds a recurrence mechanism, which removes the fixed-window sized constraint and improves the efficiency of a transformer decoder. The second allows masked language models (MLMs) to be used for initialization of both the encoder and decoder of a non-autoregressive sequence-to-sequence transformer, opening up generative applications of models which were previously only used for natural language understanding tasks. We also introduce two new techniques for improving the quality of predictions of any transformer decoder without additional finetuning. One, hidden state optimization, can be applied to any transformer decoder to improve the quality of predictions at inference time, especially for few-shot classification. The other, conditional beam search, allows practitioners to search for natural language generation (NLG) model outputs with high likelihood while conditioning on the event that the output is not degenerate (e.g. empty, repetitive, etc.). Finally, we provide theoretical and empirical insights on the divergence of model-likelihood and output quality which has widely been observed in prior work. These insights apply to any model which represents a distribution over text, and apply to language models which are not transformers or even autoregressive. We argue that the NLP community has, to some extent, misunderstood the implications of these findings, and encourage a point of view which has more nuance.

  • 1 authors
·
Aug 28, 2024

Train longer, generalize better: closing the generalization gap in large batch training of neural networks

Background: Deep learning models are typically trained using stochastic gradient descent or one of its variants. These methods update the weights using their gradient, estimated from a small fraction of the training data. It has been observed that when using large batch sizes there is a persistent degradation in generalization performance - known as the "generalization gap" phenomena. Identifying the origin of this gap and closing it had remained an open problem. Contributions: We examine the initial high learning rate training phase. We find that the weight distance from its initialization grows logarithmically with the number of weight updates. We therefore propose a "random walk on random landscape" statistical model which is known to exhibit similar "ultra-slow" diffusion behavior. Following this hypothesis we conducted experiments to show empirically that the "generalization gap" stems from the relatively small number of updates rather than the batch size, and can be completely eliminated by adapting the training regime used. We further investigate different techniques to train models in the large-batch regime and present a novel algorithm named "Ghost Batch Normalization" which enables significant decrease in the generalization gap without increasing the number of updates. To validate our findings we conduct several additional experiments on MNIST, CIFAR-10, CIFAR-100 and ImageNet. Finally, we reassess common practices and beliefs concerning training of deep models and suggest they may not be optimal to achieve good generalization.

  • 3 authors
·
May 24, 2017

AnyRefill: A Unified, Data-Efficient Framework for Left-Prompt-Guided Vision Tasks

In this paper, we present a novel Left-Prompt-Guided (LPG) paradigm to address a diverse range of reference-based vision tasks. Inspired by the human creative process, we reformulate these tasks using a left-right stitching formulation to construct contextual input. Building upon this foundation, we propose AnyRefill, an extension of LeftRefill, that effectively adapts Text-to-Image (T2I) models to various vision tasks. AnyRefill leverages the inpainting priors of advanced T2I model based on the Diffusion Transformer (DiT) architecture, and incorporates flexible components to enhance its capabilities. By combining task-specific LoRAs with the stitching input, AnyRefill unlocks its potential across diverse tasks, including conditional generation, visual perception, and image editing, without requiring additional visual encoders. Meanwhile, AnyRefill exhibits remarkable data efficiency, requiring minimal task-specific fine-tuning while maintaining high generative performance. Through extensive ablation studies, we demonstrate that AnyRefill outperforms other image condition injection methods and achieves competitive results compared to state-of-the-art open-source methods. Notably, AnyRefill delivers results comparable to advanced commercial tools, such as IC-Light and SeedEdit, even in challenging scenarios. Comprehensive experiments and ablation studies across versatile tasks validate the strong generation of the proposed simple yet effective LPG formulation, establishing AnyRefill as a unified, highly data-efficient solution for reference-based vision tasks.

  • 6 authors
·
Feb 16

PartGen: Part-level 3D Generation and Reconstruction with Multi-View Diffusion Models

Text- or image-to-3D generators and 3D scanners can now produce 3D assets with high-quality shapes and textures. These assets typically consist of a single, fused representation, like an implicit neural field, a Gaussian mixture, or a mesh, without any useful structure. However, most applications and creative workflows require assets to be made of several meaningful parts that can be manipulated independently. To address this gap, we introduce PartGen, a novel approach that generates 3D objects composed of meaningful parts starting from text, an image, or an unstructured 3D object. First, given multiple views of a 3D object, generated or rendered, a multi-view diffusion model extracts a set of plausible and view-consistent part segmentations, dividing the object into parts. Then, a second multi-view diffusion model takes each part separately, fills in the occlusions, and uses those completed views for 3D reconstruction by feeding them to a 3D reconstruction network. This completion process considers the context of the entire object to ensure that the parts integrate cohesively. The generative completion model can make up for the information missing due to occlusions; in extreme cases, it can hallucinate entirely invisible parts based on the input 3D asset. We evaluate our method on generated and real 3D assets and show that it outperforms segmentation and part-extraction baselines by a large margin. We also showcase downstream applications such as 3D part editing.

  • 7 authors
·
Dec 24, 2024 2