RITA: a Study on Scaling Up Generative Protein Sequence Models

In this work we introduce RITA: a suite of autoregressive generative models for protein sequences, with up to 1.2 billion parameters, trained on over 280 million protein sequences belonging to the UniRef-100 database. Such generative models hold the promise of greatly accelerating protein design. We conduct the first systematic study of how capabilities evolve with model size for autoregressive transformers in the protein domain: we evaluate RITA models in next amino acid prediction, zero-shot fitness, and enzyme function prediction, showing benefits from increased scale. We release the RITA models openly, to the benefit of the research community.

PAGnol: An Extra-Large French Generative Model

Access to large pre-trained models of varied architectures, in many different languages, is central to the democratization of NLP. We introduce PAGnol, a collection of French GPT models. Using scaling laws, we efficiently train PAGnol-XL (1.5B parameters) with the same computational budget as CamemBERT, a model 13 times smaller. PAGnol-XL is the largest model trained to date for the French language. We plan to train increasingly large and performing versions of PAGnol, exploring the capabilities of French extreme-scale models. For this first release, we focus on the pre-training and scaling calculations underlining PAGnol. We fit a scaling law for compute for the French language, and compare it with its English counterpart. We find the pre-training dataset significantly conditions the quality of the outputs, with common datasets such as OSCAR leading to low-quality offensive text. We evaluate our models on discriminative and generative tasks in French, comparing to other state-of-the-art French and multilingual models, and reaching the state of the art in the abstract summarization task. Our research was conducted on the public GENCI Jean Zay supercomputer, and our models up to the Large are made publicly available.

Is the Number of Trainable Parameters All That Actually Matters?

Recent work has identified simple empirical scaling laws for language models, linking compute budget, dataset size, model size, and autoregressive modeling loss. The validity of these simple power laws across orders of magnitude in model scale provides compelling evidence that larger models are also more capable models. However, scaling up models under the constraints of hardware and infrastructure is no easy feat, and rapidly becomes a hard and expensive engineering problem. We investigate ways to tentatively cheat scaling laws, and train larger models for cheaper. We emulate an increase in effective parameters, using efficient approximations: either by doping the models with frozen random parameters, or by using fast structured transforms in place of dense linear layers. We find that the scaling relationship between test loss and compute depends only on the actual number of trainable parameters; scaling laws cannot be deceived by spurious parameters.

Photonic Differential Privacy with Direct Feedback Alignment

Optical Processing Units (OPUs) -- low-power photonic chips dedicated to large scale random projections -- have been used in previous work to train deep neural networks using Direct Feedback Alignment (DFA), an effective alternative to backpropagation. Here, we demonstrate how to leverage the intrinsic noise of optical random projections to build a differentially private DFA mechanism, making OPUs a solution of choice to provide a private-by-design training. We provide a theoretical analysis of our adaptive privacy mechanism, carefully measuring how the noise of optical random projections propagates in the process and gives rise to provable Differential Privacy. Finally, we conduct experiments demonstrating the ability of our learning procedure to achieve solid end-task performance.

Photonic co-processors in HPC: using LightOn OPUs for Randomized Numerical Linear Algebra

Randomized Numerical Linear Algebra (RandNLA) is a powerful class of methods, widely used in High Performance Computing (HPC). RandNLA provides approximate solutions to linear algebra functions applied to large signals, at reduced computational costs. However, the randomization step for dimensionality reduction may itself become the computational bottleneck on traditional hardware. Leveraging near constant-time linear random projections delivered by LightOn Optical Processing Units we show that randomization can be significantly accelerated, at negligible precision loss, in a wide range of important RandNLA algorithms, such as RandSVD or trace estimators.

Contrastive Embeddings for Neural Architectures

The performance of algorithms for neural architecture search strongly depends on the parametrization of the search space. We use contrastive learning to identify networks across different initializations based on their data Jacobians, and automatically produce the first architecture embeddings independent from the parametrization of the search space. Using our contrastive embeddings, we show that traditional black-box optimization algorithms, without modification, can reach state-of-the-art performance in Neural Architecture Search. As our method provides a unified embedding space, we perform for the first time transfer learning between search spaces. Finally, we show the evolution of embeddings during training, motivating future studies into using embeddings at different training stages to gain a deeper understanding of the networks in a search space.

Adversarial Robustness by Design through Analog Computing and Synthetic Gradients

We propose a new defense mechanism against adversarial attacks inspired by an optical co-processor, providing robustness without compromising natural accuracy in both white-box and black-box settings. This hardware co-processor performs a nonlinear fixed random transformation, where the parameters are unknown and impossible to retrieve with sufficient precision for large enough dimensions. In the white-box setting, our defense works by obfuscating the parameters of the random projection. Unlike other defenses relying on obfuscated gradients, we find we are unable to build a reliable backward differentiable approximation for obfuscated parameters. Moreover, while our model reaches a good natural accuracy with a hybrid backpropagation - synthetic gradient method, the same approach is suboptimal if employed to generate adversarial examples. We find the combination of a random projection and binarization in the optical system also improves robustness against various types of black-box attacks. Finally, our hybrid training method builds robust features against transfer attacks. We demonstrate our approach on a VGG-like architecture, placing the defense on top of the convolutional features, on CIFAR-10 and CIFAR-100. Code is available at https://github.com/lightonai/adversarial-robustness-by-design.

Hardware Beyond Backpropagation: a Photonic Co-Processor for Direct Feedback Alignment

The scaling hypothesis motivates the expansion of models past trillions of parameters as a path towards better performance. Recent significant developments, such as GPT-3, have been driven by this conjecture. However, as models scale-up, training them efficiently with backpropagation becomes difficult. Because model, pipeline, and data parallelism distribute parameters and gradients over compute nodes, communication is challenging to orchestrate: this is a bottleneck to further scaling. In this work, we argue that alternative training methods can mitigate these issues, and can inform the design of extreme-scale training hardware. Indeed, using a synaptically asymmetric method with a parallelizable backward pass, such as Direct Feedback Alignement, communication needs are drastically reduced. We present a photonic accelerator for Direct Feedback Alignment, able to compute random projections with trillions of parameters. We demonstrate our system on benchmark tasks, using both fully-connected and graph convolutional networks. Our hardware is the first architecture-agnostic photonic co-processor for training neural networks. This is a significant step towards building scalable hardware, able to go beyond backpropagation, and opening new avenues for deep learning.

Direct Feedback Alignment Scales to Modern Deep Learning Tasks and Architectures

Despite being the workhorse of deep learning, the backpropagation algorithm is no panacea. It enforces sequential layer updates, thus preventing efficient parallelization of the training process. Furthermore, its biological plausibility is being challenged. Alternative schemes have been devised; yet, under the constraint of synaptic asymmetry, none have scaled to modern deep learning tasks and architectures. Here, we challenge this perspective, and study the applicability of Direct Feedback Alignment to neural view synthesis, recommender systems, geometric learning, and natural language processing. In contrast with previous studies limited to computer vision tasks, our findings show that it successfully trains a large range of state-of-the-art deep learning architectures, with performance close to fine-tuned backpropagation. At variance with common beliefs, our work supports that challenging tasks can be tackled in the absence of weight transport.

Online Change Point Detection in Molecular Dynamics With Optical Random Features

Proteins are made of atoms constantly fluctuating, but can occasionally undergo large-scale changes. Such transitions are of biological interest, linking the structure of a protein to its function with a cell. Atomic-level simulations, such as Molecular Dynamics (MD), are used to study these events. However, molecular dynamics simulations produce time series with multiple observables, while changes often only affect a few of them. Therefore, detecting conformational changes has proven to be challenging for most change-point detection algorithms. In this work, we focus on the identification of such events given many noisy observables. In particular, we show that the No-prior-Knowledge Exponential Weighted Moving Average (NEWMA) algorithm can be used along optical hardware to successfully identify these changes in real-time. Our method does not need to distinguish between the background of a protein and the protein itself. For larger simulations, it is faster than using traditional silicon hardware and has a lower memory footprint. This technique may enhance the sampling of the conformational space of molecules. It may also be used to detect change-points in other sequential data with a large number of features.