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De novo drug design is a pivotal issue in pharmacology and a new area of focus in AI for science research. A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse candidates. Although advanced technologies such as transformer models and reinforcement learning have been applied in drug design, their potential has not been fully realized. Therefore, we propose MolRL-MGPT, a reinforcement learning algorithm with multiple GPT agents for drug molecular generation. To promote molecular diversity, we encourage the agents to collaborate in searching for desirable molecules in diverse directions. Our algorithm has shown promising results on the GuacaMol benchmark and exhibits efficacy in designing inhibitors against SARS-CoV-2 protein targets. The codes are available at: https://github.com/HXYfighter/

Since out-of-distribution generalization is a generally ill-posed problem, various proxy targets (e.g., calibration, adversarial robustness, algorithmic corruptions, invariance across shifts) were studied across different research programs resulting in different recommendations. While sharing the same aspirational goal, these approaches have never been tested under the same experimental conditions on real data. In this paper, we take a unified view of previous work, highlighting message discrepancies that we address empirically, and providing recommendations on how to measure the robustness of a model and how to improve it. To this end, we collect 172 publicly available dataset pairs for training and out-of-distribution evaluation of accuracy, calibration error, adversarial attacks, environment invariance, and synthetic corruptions.

In this paper we learn to segment hands and hand-held objects from motion. Our system takes a single RGB image and hand location as input to segment the hand and hand-held object. For learning, we generate responsibility maps that show how well a hand's motion explains other pixels' motion in video. We use these responsibility maps as pseudo-labels to train a weakly-supervised neural network using an attention-based similarity loss and contrastive loss. Our system outperforms alternate methods, achieving good performance on the 100DOH, EPIC-KITCHENS, and HO3D datasets.

Recently, learned image compression (LIC) has garnered increasing interest with its rapidly improving performance surpassing conventional codecs. A key ingredient of LIC is a hyperprior-based entropy model, where the underlying joint probability of the latent image features is modeled as a product of Gaussian distributions from each latent element. Since latents from the actual images are not spatially independent, autoregressive (AR) context based entropy models were proposed to handle the discrepancy between the assumed distribution and the actual distribution. Though the AR-based models have proven effective, the computational complexity is significantly increased due to the inherent sequential nature of the algorithm. In this paper, we present a novel alternative to the AR-based approach that can provide a significantly better trade-off between performance and complexity. To minimize the discrepancy, we introduce a correlation loss that forces the latents to be spatially decorrelated and better fitted to the independent probability model. Our correlation loss is proved to act as a general plug-in for the hyperprior (HP) based learned image compression methods. The performance gain from our correlation loss is'free' in terms of computation complexity for both inference time and decoding time. To our knowledge, our method gives the best trade-off between the complexity and performance: combined with the Checkerboard-CM, it attains 90% and when combined with ChARM-CM, it attains 98% of the AR-based BD-Rate gains yet is around 50 times and 30 times faster than AR-based methods respectively.

Despite significant progress on multi-agent reinforcement learning (MARL) in recent years, coordination in complex domains remains a challenge. Work in MARL often focuses on solving tasks where agents interact with all other agents and entities in the environment; however, we observe that real-world tasks are often composed of several isolated instances of local agent interactions (subtasks), and each agent can meaningfully focus on one subtask to the exclusion of all else in the environment. In these composite tasks, successful policies can often be decomposed into two levels of decision-making: agents are allocated to specific subtasks and each agent acts productively towards their assigned subtask alone. This decomposed decision making provides a strong structural inductive bias, significantly reduces agent observation spaces, and encourages subtask-specific policies to be reused and composed during training, as opposed to treating each new composition of subtasks as unique. We introduce ALMA, a general learning method for taking advantage of these structured tasks. ALMA simultaneously learns a high-level subtask allocation policy and low-level agent policies. We demonstrate that ALMA learns sophisticated coordination behavior in a number of challenging environments, outperforming strong baselines. ALMA's modularity also enables it to better generalize to new environment configurations. Finally, we find that while ALMA can integrate separately trained allocation and action policies, the best performance is obtained only by training all components jointly.