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Publications
A Reinforcement Learning Pipeline for Band Gap-directed Crystal Generation
Property-driven AI-automated material discovery presents unique challenges owing to the complex nature of the chemical structural space and … (voir plus)computationally expensive simulations. For crystalline solids, the band gap is an important property for designing semiconductors and batteries. However, optimizing crystals for a target band gap is difficult and not well-explored. Reinforcement learning (RL) shows promise towards optimizing crystals, as it can freely explore the chemical space. However, it relies on regular band gap evaluations, which can only be accurately computed through expensive Density Functional Theory (DFT) simulations. In this study, we propose an active learning-inspired pipeline that combines RL and DFT simulations for optimizing crystal compositions given a target band gap. The pipeline includes an RL policy for predicting atom types and a band gap network that is fine-tuned with DFT data. Preliminary results indicate the need for furthering the state-of-the-art to address the inherent challenges of the problem.
The abundance of data has led to the emergence of a variety of optimization techniques that attempt to leverage available side information t… (voir plus)o provide more anticipative decisions. The wide range of methods and contexts of application have motivated the design of a universal unitless measure of performance known as the coefficient of prescriptiveness. This coefficient was designed to quantify both the quality of contextual decisions compared to a reference one and the prescriptive power of side information. To identify policies that maximize the former in a data-driven context, this paper introduces a distributionally robust contextual optimization model where the coefficient of prescriptiveness substitutes for the classical empirical risk minimization objective. We present a bisection algorithm to solve this model, which relies on solving a series of linear programs when the distributional ambiguity set has an appropriate nested form and polyhedral structure. Studying a contextual shortest path problem, we evaluate the robustness of the resulting policies against alternative methods when the out-of-sample dataset is subject to varying amounts of distribution shift.
2024-07-08
Proceedings of the 41st International Conference on Machine Learning (publié)
This paper addresses the limitations of current satellite payload architectures, which are predominantly hardware-driven and lack the flexib… (voir plus)ility to adapt to increasing data demands and uneven traffic. To overcome these challenges, we present a novel architecture for future regenerative and programmable satellite payloads and utilize interconnected modem banks to promote higher scalability and flexibility. We formulate an optimization problem to efficiently manage traffic among these modem banks and balance the load. Additionally, we provide comparative numerical simulation results, considering end-to-end delay and packet loss analysis. The results illustrate that our proposed architecture maintains lower delays and packet loss even with higher traffic demands and smaller buffer sizes.
This paper addresses the limitations of current satellite payload architectures, which are predominantly hardware-driven and lack the flexib… (voir plus)ility to adapt to increasing data demands and uneven traffic. To overcome these challenges, we present a novel architecture for future regenerative and programmable satellite payloads and utilize interconnected modem banks to promote higher scalability and flexibility. We formulate an optimization problem to efficiently manage traffic among these modem banks and balance the load. Additionally, we provide comparative numerical simulation results, considering end-to-end delay and packet loss analysis. The results illustrate that our proposed architecture maintains lower delays and packet loss even with higher traffic demands and smaller buffer sizes.
This paper addresses the limitations of current satellite payload architectures, which are predominantly hardware-driven and lack the flexib… (voir plus)ility to adapt to increasing data demands and uneven traffic. To overcome these challenges, we present a novel architecture for future regenerative and programmable satellite payloads and utilize interconnected modem banks to promote higher scalability and flexibility. We formulate an optimization problem to efficiently manage traffic among these modem banks and balance the load. Additionally, we provide comparative numerical simulation results, considering end-to-end delay and packet loss analysis. The results illustrate that our proposed architecture maintains lower delays and packet loss even with higher traffic demands and smaller buffer sizes.
An open challenge in reinforcement learning (RL) is the effective deployment of a trained policy to new or slightly different situations as … (voir plus)well as semantically-similar environments. We introduce Symmetry-Invariant Transformer (SiT), a scalable vision transformer (ViT) that leverages both local and global data patterns in a self-supervised manner to improve generalisation. Central to our approach is Graph Symmetric Attention, which refines the traditional self-attention mechanism to preserve graph symmetries, resulting in invariant and equivariant latent representations. We showcase SiT’s superior generalization over ViTs on MiniGrid and Procgen RL benchmarks, and its sample efficiency on Atari 100k and CIFAR10.
2024-07-08
Proceedings of the 41st International Conference on Machine Learning (publié)
We introduce the first model-stealing attack that extracts precise,
nontrivial information from black-box production language models like … (voir plus)OpenAI's ChatGPT or Google's PaLM-2.
Specifically, our attack recovers the embedding projection layer (up to symmetries)
of a transformer model, given typical API access.
For under \\
2024-07-08
Proceedings of the 41st International Conference on Machine Learning (publié)
Value functions are an essential component in deep reinforcement learning (RL), that are typically trained via mean squared error regression… (voir plus) to match bootstrapped target values. However, scaling value-based RL methods to large networks has proven challenging. This difficulty is in stark contrast to supervised learning: by leveraging a cross-entropy classification loss, supervised methods have scaled reliably to massive networks. Observing this discrepancy, in this paper, we investigate whether the scalability of deep RL can also be improved simply by using classification in place of regression for training value functions. We show that training value functions with categorical cross-entropy significantly enhances performance and scalability across various domains, including single-task RL on Atari 2600 games, multi-task RL on Atari with large-scale ResNets, robotic manipulation with Q-transformers, playing Chess without search, and a language-agent Wordle task with high-capacity Transformers, achieving state-of-the-art results on these domains. Through careful analysis, we show that categorical cross-entropy mitigates issues inherent to value-based RL, such as noisy targets and non-stationarity. We argue that shifting to categorical cross-entropy for training value functions can substantially improve the scalability of deep RL at little-to-no cost.
2024-07-08
Proceedings of the 41st International Conference on Machine Learning (publié)
As AI model size grows, neural scaling laws have become a crucial tool to predict the improvements of large models when increasing … (voir plus)capacity and the size of original (human or natural) training data. Yet, the widespread use of popular models means that the ecosystem of online data and text will co-evolve to progressively contain increased amounts of synthesized data. In this paper we ask: How will the scaling laws change in the inevitable regime where synthetic data makes its way into the training corpus? Will future models, still improve, or be doomed to degenerate up to total (model) collapse? We develop a theoretical framework of model collapse through the lens of scaling laws. We discover a wide range of decay phenomena, analyzing loss of scaling, shifted scaling with number of generations, the ”un-learning" of skills, and grokking when mixing human and synthesized data. Our theory is validated by large-scale experiments with a transformer on an arithmetic task and text generation using the large language model Llama2.
2024-07-08
Proceedings of the 41st International Conference on Machine Learning (publié)
