Nous utilisons des témoins pour analyser le trafic et l’utilisation de notre site web, afin de personnaliser votre expérience. Vous pouvez désactiver ces technologies à tout moment, mais cela peut restreindre certaines fonctionnalités du site. Consultez notre Politique de protection de la vie privée pour en savoir plus.
Paramètre des cookies
Vous pouvez activer et désactiver les types de cookies que vous souhaitez accepter. Cependant certains choix que vous ferez pourraient affecter les services proposés sur nos sites (ex : suggestions, annonces personnalisées, etc.).
Cookies essentiels
Ces cookies sont nécessaires au fonctionnement du site et ne peuvent être désactivés. (Toujours actif)
Cookies analyse
Acceptez-vous l'utilisation de cookies pour mesurer l'audience de nos sites ?
Multimedia Player
Acceptez-vous l'utilisation de cookies pour afficher et vous permettre de regarder les contenus vidéo hébergés par nos partenaires (YouTube, etc.) ?
Publications
Bidirectional Learning for Offline Model-based Biological Sequence Design
We introduce a value-based RL agent, which we call BBF, that achieves super-human performance in the Atari 100K benchmark. BBF relies on sca… (voir plus)ling the neural networks used for value estimation, as well as a number of other design choices that enable this scaling in a sample-efficient manner. We conduct extensive analyses of these design choices and provide insights for future work. We end with a discussion about updating the goalposts for sample-efficient RL research on the ALE. We make our code and data publicly available at https://github.com/google-research/google-research/tree/master/bigger_better_faster.
2023-07-03
Proceedings of the 40th International Conference on Machine Learning (publié)
In reinforcement learning (RL), state representations are key to dealing with large or continuous state spaces. While one of the promises of… (voir plus) deep learning algorithms is to automatically construct features well-tuned for the task they try to solve, such a representation might not emerge from end-to-end training of deep RL agents. To mitigate this issue, auxiliary objectives are often incorporated into the learning process and help shape the learnt state representation. Bootstrapping methods are today's method of choice to make these additional predictions. Yet, it is unclear which features these algorithms capture and how they relate to those from other auxiliary-task-based approaches. In this paper, we address this gap and provide a theoretical characterization of the state representation learnt by temporal difference learning (Sutton, 1988). Surprisingly, we find that this representation differs from the features learned by Monte Carlo and residual gradient algorithms for most transition structures of the environment in the policy evaluation setting. We describe the efficacy of these representations for policy evaluation, and use our theoretical analysis to design new auxiliary learning rules. We complement our theoretical results with an empirical comparison of these learning rules for different cumulant functions on classic domains such as the four-room domain (Sutton et al, 1999) and Mountain Car (Moore, 1990).
2023-07-03
Proceedings of the 40th International Conference on Machine Learning (publié)
We approach the problem of improving robustness of deep learning algorithms in the presence of label noise. Building upon existing label cor… (voir plus)rection and co-teaching methods, we propose a novel training procedure to mitigate the memorization of noisy labels, called CrossSplit, which uses a pair of neural networks trained on two disjoint parts of the labeled dataset. CrossSplit combines two main ingredients: (i) Cross-split label correction. The idea is that, since the model trained on one part of the data cannot memorize example-label pairs from the other part, the training labels presented to each network can be smoothly adjusted by using the predictions of its peer network; (ii) Cross-split semi-supervised training. A network trained on one part of the data also uses the unlabeled inputs of the other part. Extensive experiments on CIFAR-10, CIFAR-100, Tiny-ImageNet and mini-WebVision datasets demonstrate that our method can outperform the current state-of-the-art in a wide range of noise ratios. The project page is at https://rlawlgul.github.io/.
2023-07-03
Proceedings of the 40th International Conference on Machine Learning (publié)
Deep Reinforcement Learning has shown significant progress in extracting useful representations from high-dimensional inputs albeit using ha… (voir plus)nd-crafted auxiliary tasks and pseudo rewards. Automatically learning such representations in an object-centric manner geared towards control and fast adaptation remains an open research problem. In this paper, we introduce a method that tries to discover meaningful features from objects, translating them to temporally coherent"question"functions and leveraging the subsequent learned general value functions for control. We compare our approach with state-of-the-art techniques alongside other ablations and show competitive performance in both stationary and non-stationary settings. Finally, we also investigate the discovered general value functions and through qualitative analysis show that the learned representations are not only interpretable but also, centered around objects that are invariant to changes across tasks facilitating fast adaptation.
2023-07-03
Proceedings of the 40th International Conference on Machine Learning (publié)
Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to speci… (voir plus)fic symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.
2023-07-03
Proceedings of the 40th International Conference on Machine Learning (publié)
Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategie… (voir plus)s use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro.
2023-07-03
Proceedings of the 40th International Conference on Machine Learning (publié)
