Artem Tsypin, Leonid Ugadiarov, Kuzma Khrabrov et al.
Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical simulator (oracle) as anti-gradients. However, this is a computationally expensive approach that requires many interactions with a physical simulator. One way to accelerate this procedure is to replace the physical simulator with a neural network. Despite recent progress in neural networks for molecular conformation energy prediction, such models are prone to distribution shift, leading to inaccurate energy minimization. We find that the quality of energy minimization with neural networks can be improved by providing optimization trajectories as additional training data. Still, it takes around $5 \times 10^5$ additional conformations to match the physical simulator's optimization quality. In this work, we present the Gradual Optimization Learning Framework (GOLF) for energy minimization with neural networks that significantly reduces the required additional data. The framework consists of an efficient data-collecting scheme and an external optimizer. The external optimizer utilizes gradients from the energy prediction model to generate optimization trajectories, and the data-collecting scheme selects additional training data to be processed by the physical simulator. Our results demonstrate that the neural network trained with GOLF performs on par with the oracle on a benchmark of diverse drug-like molecules using $50$x less additional data.
Leonid Ugadiarov, Vitaliy Vorobyov, Aleksandr I. Panov
The advances in unsupervised object-centric representation learning have significantly improved its application to downstream tasks. Recent works highlight that disentangled object representations can aid policy learning in image-based, object-centric reinforcement learning tasks. This paper proposes a novel object-centric reinforcement learning algorithm that integrates actor-critic and model-based approaches by incorporating an object-centric world model within the critic. The world model captures the environment's data-generating process by predicting the next state and reward given the current state-action pair, where actions are interventions in the environment. In model-based reinforcement learning, world model learning can be interpreted as a causal induction problem, where the agent must learn the causal relationships underlying the environment's dynamics. We evaluate our method in a simulated 3D robotic environment and a 2D environment with compositional structure. As baselines, we compare against object-centric, model-free actor-critic algorithms and a state-of-the-art monolithic model-based algorithm. While the baselines show comparable performance in easier tasks, our approach outperforms them in more challenging scenarios with a large number of objects or more complex dynamics.
Leonid Ugadiarov, Alexey Skrynnik, Aleksandr I. Panov
Exploration is an essential part of reinforcement learning, which restricts the quality of learned policy. Hard-exploration environments are defined by huge state space and sparse rewards. In such conditions, an exhaustive exploration of the environment is often impossible, and the successful training of an agent requires a lot of interaction steps. In this paper, we propose an exploration method called Rollback-Explore (RbExplore), which utilizes the concept of the persistent Markov decision process, in which agents during training can roll back to visited states. We test our algorithm in the hard-exploration Prince of Persia game, without rewards and domain knowledge. At all used levels of the game, our agent outperforms or shows comparable results with state-of-the-art curiosity methods with knowledge-based intrinsic motivation: ICM and RND. An implementation of RbExplore can be found at https://github.com/cds-mipt/RbExplore.
Rodion Vakhitov, Leonid Ugadiarov, Alexey Skrynnik et al.
We introduce COMET (Causal Object-centric Model for Efficient Tree search), a model-based reinforcement learning algorithm that performs Monte Carlo Tree Search in a slot-structured latent space. COMET pairs a frozen unsupervised object-centric encoder with a transformer-based world model, in which actions are bound to objects through a novel action-slot fusion mechanism that is used in slot transition prediction. Policy and value heads use object-causal attention, modulating token interactions by learned per-slot relevance scores so that decision-making concentrates on task-relevant entities. COMET adds an explicit object-level inductive bias to MuZero-style latent planning. Across eight visually and dynamically diverse tasks from the Object-Centric Visual RL benchmark, ManiSkill, Robosuite, and VizDoom, COMET achieves a higher mean normalized score during the early stages of training compared to object-centric and monolithic baselines.