Julien Roy

Julien Roy, Pierre-Luc Bacon, Christopher Pal et al.

In recent years, in-silico molecular design has received much attention from the machine learning community. When designing a new compound for pharmaceutical applications, there are usually multiple properties of such molecules that need to be optimised: binding energy to the target, synthesizability, toxicity, EC50, and so on. While previous approaches have employed a scalarization scheme to turn the multi-objective problem into a preference-conditioned single objective, it has been established that this kind of reduction may produce solutions that tend to slide towards the extreme points of the objective space when presented with a problem that exhibits a concave Pareto front. In this work we experiment with an alternative formulation of goal-conditioned molecular generation to obtain a more controllable conditional model that can uniformly explore solutions along the entire Pareto front.

Miruna Cretu, Charles Harris, Ilia Igashov et al.

Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically inaccessible molecules. To address this, we introduce SynFlowNet, a GFlowNet model whose action space uses chemical reactions and purchasable reactants to sequentially build new molecules. By incorporating forward synthesis as an explicit constraint of the generative mechanism, we aim at bridging the gap between in silico molecular generation and real world synthesis capabilities. We evaluate our approach using synthetic accessibility scores and an independent retrosynthesis tool to assess the synthesizability of our compounds, and motivate the choice of GFlowNets through considerable improvement in sample diversity compared to baselines. Additionally, we identify challenges with reaction encodings that can complicate traversal of the MDP in the backward direction. To address this, we introduce various strategies for learning the GFlowNet backward policy and thus demonstrate how additional constraints can be integrated into the GFlowNet MDP framework. This approach enables our model to successfully identify synthesis pathways for previously unseen molecules.

Ihor Neporozhnii, Julien Roy, Emmanuel Bengio et al.

In drug discovery, highly automated high-throughput laboratories are used to screen a large number of compounds in search of effective drugs. These experiments are expensive, so one might hope to reduce their cost by only experimenting on a subset of the compounds, and predicting the outcomes of the remaining experiments. In this work, we model this scenario as a sequential subset selection problem: we aim to select the smallest set of candidates in order to achieve some desired level of accuracy for the system as a whole. Our key observation is that, if there is heterogeneity in the difficulty of the prediction problem across the input space, selectively obtaining the labels for the hardest examples in the acquisition pool will leave only the relatively easy examples to remain in the inference set, leading to better overall system performance. We call this mechanism inference set design, and propose the use of a confidence-based active learning solution to prune out these challenging examples. Our algorithm includes an explicit stopping criterion that interrupts the acquisition loop when it is sufficiently confident that the system has reached the target performance. Our empirical studies on image and molecular datasets, as well as a real-world large-scale biological assay, show that active learning for inference set design leads to significant reduction in experimental cost while retaining high system performance.

Julien Roy

In the last decade, Deep Reinforcement Learning has evolved into a powerful tool for complex sequential decision-making problems. It combines deep learning's proficiency in processing rich input signals with reinforcement learning's adaptability across diverse control tasks. At its core, an RL agent seeks to maximize its cumulative reward, enabling AI algorithms to uncover novel solutions previously unknown to experts. However, this focus on reward maximization also introduces a significant difficulty: improper reward specification can result in unexpected, misaligned agent behavior and inefficient learning. The complexity of accurately specifying the reward function is further amplified by the sequential nature of the task, the sparsity of learning signals, and the multifaceted aspects of the desired behavior. In this thesis, we survey the literature on effective reward specification strategies, identify core challenges relating to each of these approaches, and propose original contributions addressing the issue of sample efficiency and alignment in deep reinforcement learning. Reward specification represents one of the most challenging aspects of applying reinforcement learning in real-world domains. Our work underscores the absence of a universal solution to this complex and nuanced challenge; solving it requires selecting the most appropriate tools for the specific requirements of each unique application.

Julien Roy, Roger Girgis, Joshua Romoff et al.

The standard formulation of Reinforcement Learning lacks a practical way of specifying what are admissible and forbidden behaviors. Most often, practitioners go about the task of behavior specification by manually engineering the reward function, a counter-intuitive process that requires several iterations and is prone to reward hacking by the agent. In this work, we argue that constrained RL, which has almost exclusively been used for safe RL, also has the potential to significantly reduce the amount of work spent for reward specification in applied RL projects. To this end, we propose to specify behavioral preferences in the CMDP framework and to use Lagrangian methods to automatically weigh each of these behavioral constraints. Specifically, we investigate how CMDPs can be adapted to solve goal-based tasks while adhering to several constraints simultaneously. We evaluate this framework on a set of continuous control tasks relevant to the application of Reinforcement Learning for NPC design in video games.

Paul Barde, Julien Roy, Wonseok Jeon et al.

Adversarial Imitation Learning alternates between learning a discriminator -- which tells apart expert's demonstrations from generated ones -- and a generator's policy to produce trajectories that can fool this discriminator. This alternated optimization is known to be delicate in practice since it compounds unstable adversarial training with brittle and sample-inefficient reinforcement learning. We propose to remove the burden of the policy optimization steps by leveraging a novel discriminator formulation. Specifically, our discriminator is explicitly conditioned on two policies: the one from the previous generator's iteration and a learnable policy. When optimized, this discriminator directly learns the optimal generator's policy. Consequently, our discriminator's update solves the generator's optimization problem for free: learning a policy that imitates the expert does not require an additional optimization loop. This formulation effectively cuts by half the implementation and computational burden of Adversarial Imitation Learning algorithms by removing the Reinforcement Learning phase altogether. We show on a variety of tasks that our simpler approach is competitive to prevalent Imitation Learning methods.

Jhelum Chakravorty, Nadeem Ward, Julien Roy et al.

In this paper, we investigate learning temporal abstractions in cooperative multi-agent systems, using the options framework (Sutton et al, 1999). First, we address the planning problem for the decentralized POMDP represented by the multi-agent system, by introducing a \emph{common information approach}. We use the notion of \emph{common beliefs} and broadcasting to solve an equivalent centralized POMDP problem. Then, we propose the Distributed Option Critic (DOC) algorithm, which uses centralized option evaluation and decentralized intra-option improvement. We theoretically analyze the asymptotic convergence of DOC and build a new multi-agent environment to demonstrate its validity. Our experiments empirically show that DOC performs competitively against baselines and scales with the number of agents.

Julien Roy, Paul Barde, Félix G. Harvey et al.

In multi-agent reinforcement learning, discovering successful collective behaviors is challenging as it requires exploring a joint action space that grows exponentially with the number of agents. While the tractability of independent agent-wise exploration is appealing, this approach fails on tasks that require elaborate group strategies. We argue that coordinating the agents' policies can guide their exploration and we investigate techniques to promote such an inductive bias. We propose two policy regularization methods: TeamReg, which is based on inter-agent action predictability and CoachReg that relies on synchronized behavior selection. We evaluate each approach on four challenging continuous control tasks with sparse rewards that require varying levels of coordination as well as on the discrete action Google Research Football environment. Our experiments show improved performance across many cooperative multi-agent problems. Finally, we analyze the effects of our proposed methods on the policies that our agents learn and show that our methods successfully enforce the qualities that we propose as proxies for coordinated behaviors.

Félix G. Harvey, Julien Roy, David Kanaa et al.

We explore recurrent encoder multi-decoder neural network architectures for semi-supervised sequence classification and reconstruction. We find that the use of multiple reconstruction modules helps models generalize in a classification task when only a small amount of labeled data is available, which is often the case in practice. Such models provide useful high-level representations of motions allowing clustering, searching and faster labeling of new sequences. We also propose a new, realistic partitioning of a well-known, high quality motion-capture dataset for better evaluations. We further explore a novel formulation for future-predicting decoders based on conditional recurrent generative adversarial networks, for which we propose both soft and hard constraints for transition generation derived from desired physical properties of synthesized future movements and desired animation goals. We find that using such constraints allow to stabilize the training of recurrent adversarial architectures for animation generation.