Unleashing the power of novel conditional generative approaches for new materials discovery

For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to accelerate the discovery and optimization of crystal properties and structures through advanced computational methodologies and data-driven approaches. To address the problem of new materials design and fasten the process of new materials search, we have applied latest generative approaches to the problem of crystal structure design, trying to solve the inverse problem: by given properties generate a structure that satisfies them without utilizing supercomputer powers. In our work we propose two approaches: 1) conditional structure modification: optimization of the stability of an arbitrary atomic configuration, using the energy difference between the most energetically favorable structure and all its less stable polymorphs and 2) conditional structure generation. We used a representation for materials that includes the following information: lattice, atom coordinates, atom types, chemical features, space group and formation energy of the structure. The loss function was optimized to take into account the periodic boundary conditions of crystal structures. We have applied Diffusion models approach, Flow matching, usual Autoencoder (AE) and compared the results of the models and approaches. As a metric for the study, physical PyMatGen matcher was employed: we compare target structure with generated one using default tolerances. So far, our modifier and generator produce structures with needed properties with accuracy 41% and 82% respectively. To prove the offered methodology efficiency, inference have been carried out, resulting in several potentially new structures with formation energy below the AFLOW-derived convex hulls.

Kandinsky 3: Text-to-Image Synthesis for Multifunctional Generative Framework

Text-to-image (T2I) diffusion models are popular for introducing image manipulation methods, such as editing, image fusion, inpainting, etc. At the same time, image-to-video (I2V) and text-to-video (T2V) models are also built on top of T2I models. We present Kandinsky 3, a novel T2I model based on latent diffusion, achieving a high level of quality and photorealism. The key feature of the new architecture is the simplicity and efficiency of its adaptation for many types of generation tasks. We extend the base T2I model for various applications and create a multifunctional generation system that includes text-guided inpainting/outpainting, image fusion, text-image fusion, image variations generation, I2V and T2V generation. We also present a distilled version of the T2I model, evaluating inference in 4 steps of the reverse process without reducing image quality and 3 times faster than the base model. We deployed a user-friendly demo system in which all the features can be tested in the public domain. Additionally, we released the source code and checkpoints for the Kandinsky 3 and extended models. Human evaluations show that Kandinsky 3 demonstrates one of the highest quality scores among open source generation systems.

Your Transformer is Secretly Linear

This paper reveals a novel linear characteristic exclusive to transformer decoders, including models such as GPT, LLaMA, OPT, BLOOM and others. We analyze embedding transformations between sequential layers, uncovering a near-perfect linear relationship (Procrustes similarity score of 0.99). However, linearity decreases when the residual component is removed due to a consistently low output norm of the transformer layer. Our experiments show that removing or linearly approximating some of the most linear blocks of transformers does not affect significantly the loss or model performance. Moreover, in our pretraining experiments on smaller models we introduce a cosine-similarity-based regularization, aimed at reducing layer linearity. This regularization improves performance metrics on benchmarks like Tiny Stories and SuperGLUE and as well successfully decreases the linearity of the models. This study challenges the existing understanding of transformer architectures, suggesting that their operation may be more linear than previously assumed.

OmniFusion Technical Report

Last year, multimodal architectures served up a revolution in AI-based approaches and solutions, extending the capabilities of large language models (LLM). We propose an \textit{OmniFusion} model based on a pretrained LLM and adapters for visual modality. We evaluated and compared several architecture design principles for better text and visual data coupling: MLP and transformer adapters, various CLIP ViT-based encoders (SigLIP, InternVIT, etc.), and their fusing approach, image encoding method (whole image or tiles encoding) and two 7B LLMs (the proprietary one and open-source Mistral). Experiments on 8 visual-language benchmarks show the top score for the best OmniFusion setup in terms of different VQA tasks in comparison with open-source LLaVA-like solutions: VizWiz, Pope, MM-Vet, ScienceQA, MMBench, TextVQA, VQAv2, MMMU. We also propose a variety of situations, where OmniFusion provides highly-detailed answers in different domains: housekeeping, sightseeing, culture, medicine, handwritten and scanned equations recognition, etc. Mistral-based OmniFusion model is an open-source solution with weights, training and inference scripts available at https://github.com/AIRI-Institute/OmniFusion.

MERA: A Comprehensive LLM Evaluation in Russian

Over the past few years, one of the most notable advancements in AI research has been in foundation models (FMs), headlined by the rise of language models (LMs). As the models' size increases, LMs demonstrate enhancements in measurable aspects and the development of new qualitative features. However, despite researchers' attention and the rapid growth in LM application, the capabilities, limitations, and associated risks still need to be better understood. To address these issues, we introduce an open Multimodal Evaluation of Russian-language Architectures (MERA), a new instruction benchmark for evaluating foundation models oriented towards the Russian language. The benchmark encompasses 21 evaluation tasks for generative models in 11 skill domains and is designed as a black-box test to ensure the exclusion of data leakage. The paper introduces a methodology to evaluate FMs and LMs in zero- and few-shot fixed instruction settings that can be extended to other modalities. We propose an evaluation methodology, an open-source code base for the MERA assessment, and a leaderboard with a submission system. We evaluate open LMs as baselines and find that they are still far behind the human level. We publicly release MERA to guide forthcoming research, anticipate groundbreaking model features, standardize the evaluation procedure, and address potential societal drawbacks.

Kandinsky 3.0 Technical Report

We present Kandinsky 3.0, a large-scale text-to-image generation model based on latent diffusion, continuing the series of text-to-image Kandinsky models and reflecting our progress to achieve higher quality and realism of image generation. Compared to previous versions of Kandinsky 2.x, Kandinsky 3.0 leverages a two times larger U-Net backbone, a ten times larger text encoder and removes diffusion mapping. We describe the architecture of the model, the data collection procedure, the training technique, and the production system of user interaction. We focus on the key components that, as we have identified as a result of a large number of experiments, had the most significant impact on improving the quality of our model compared to the others. By our side-by-side comparisons, Kandinsky becomes better in text understanding and works better on specific domains. Project page: https://ai-forever.github.io/Kandinsky-3

FusionFrames: Efficient Architectural Aspects for Text-to-Video Generation Pipeline

Multimedia generation approaches occupy a prominent place in artificial intelligence research. Text-to-image models achieved high-quality results over the last few years. However, video synthesis methods recently started to develop. This paper presents a new two-stage latent diffusion text-to-video generation architecture based on the text-to-image diffusion model. The first stage concerns keyframes synthesis to figure the storyline of a video, while the second one is devoted to interpolation frames generation to make movements of the scene and objects smooth. We compare several temporal conditioning approaches for keyframes generation. The results show the advantage of using separate temporal blocks over temporal layers in terms of metrics reflecting video generation quality aspects and human preference. The design of our interpolation model significantly reduces computational costs compared to other masked frame interpolation approaches. Furthermore, we evaluate different configurations of MoVQ-based video decoding scheme to improve consistency and achieve higher PSNR, SSIM, MSE, and LPIPS scores. Finally, we compare our pipeline with existing solutions and achieve top-2 scores overall and top-1 among open-source solutions: CLIPSIM = 0.2976 and FVD = 433.054. Project page: https://ai-forever.github.io/kandinsky-video/

The Shape of Learning: Anisotropy and Intrinsic Dimensions in Transformer-Based Models

In this study, we present an investigation into the anisotropy dynamics and intrinsic dimension of embeddings in transformer architectures, focusing on the dichotomy between encoders and decoders. Our findings reveal that the anisotropy profile in transformer decoders exhibits a distinct bell-shaped curve, with the highest anisotropy concentrations in the middle layers. This pattern diverges from the more uniformly distributed anisotropy observed in encoders. In addition, we found that the intrinsic dimension of embeddings increases in the initial phases of training, indicating an expansion into higher-dimensional space. Which is then followed by a compression phase towards the end of training with dimensionality decrease, suggesting a refinement into more compact representations. Our results provide fresh insights to the understanding of encoders and decoders embedding properties.

Kandinsky: an Improved Text-to-Image Synthesis with Image Prior and Latent Diffusion

Text-to-image generation is a significant domain in modern computer vision and has achieved substantial improvements through the evolution of generative architectures. Among these, there are diffusion-based models that have demonstrated essential quality enhancements. These models are generally split into two categories: pixel-level and latent-level approaches. We present Kandinsky1, a novel exploration of latent diffusion architecture, combining the principles of the image prior models with latent diffusion techniques. The image prior model is trained separately to map text embeddings to image embeddings of CLIP. Another distinct feature of the proposed model is the modified MoVQ implementation, which serves as the image autoencoder component. Overall, the designed model contains 3.3B parameters. We also deployed a user-friendly demo system that supports diverse generative modes such as text-to-image generation, image fusion, text and image fusion, image variations generation, and text-guided inpainting/outpainting. Additionally, we released the source code and checkpoints for the Kandinsky models. Experimental evaluations demonstrate a FID score of 8.03 on the COCO-30K dataset, marking our model as the top open-source performer in terms of measurable image generation quality.

RusTitW: Russian Language Text Dataset for Visual Text in-the-Wild Recognition

Information surrounds people in modern life. Text is a very efficient type of information that people use for communication for centuries. However, automated text-in-the-wild recognition remains a challenging problem. The major limitation for a DL system is the lack of training data. For the competitive performance, training set must contain many samples that replicate the real-world cases. While there are many high-quality datasets for English text recognition; there are no available datasets for Russian language. In this paper, we present a large-scale human-labeled dataset for Russian text recognition in-the-wild. We also publish a synthetic dataset and code to reproduce the generation process