Pierre-Luc Bacon

Chris Pal

Emmanuel Bengio

In recent years, in-silico molecular design has received much attention from the machine learning community. When designing a new compound f… (see more)or 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.

2023-06-23

ICML.cc/2023/Workshop/DeployableGenerativeAI (published)

openreview.net

Sample-Efficient Reinforcement Learning by Breaking the Replay Ratio Barrier

Pierluca D'Oro

Max Schwarzer

Evgenii Nikishin

Marc Gendron-Bellemare

Aaron Courville

Increasing the replay ratio, the number of updates of an agent's parameters per environment interaction, is an appealing strategy for improv… (see more)ing the sample efficiency of deep reinforcement learning algorithms. In this work, we show that fully or partially resetting the parameters of deep reinforcement learning agents causes better replay ratio scaling capabilities to emerge. We push the limits of the sample efficiency of carefully-modified algorithms by training them using an order of magnitude more updates than usual, significantly improving their performance in the Atari 100k and DeepMind Control Suite benchmarks. We then provide an analysis of the design choices required for favorable replay ratio scaling to be possible and discuss inherent limits and tradeoffs.

2023-02-01

ICLR.cc/2023/Conference (notable)

openreview.net

Block-State Transformers

Mahan Fathi

Jonathan Pilault

Chris Pal

Orhan Firat

Ross Goroshin

2023-01-01

NeurIPS (published)

Designing Biological Sequences via Meta-Reinforcement Learning and Bayesian Optimization

Leo Feng

Padideh Nouri

Aneri Muni

Yoshua Bengio

The ability to accelerate the design of biological sequences can have a substantial impact on the progress of the medical field. The problem… (see more) can be framed as a global optimization problem where the objective is an expensive black-box function such that we can query large batches restricted with a limitation of a low number of rounds. Bayesian Optimization is a principled method for tackling this problem. However, the astronomically large state space of biological sequences renders brute-force iterating over all possible sequences infeasible. In this paper, we propose MetaRLBO where we train an autoregressive generative model via Meta-Reinforcement Learning to propose promising sequences for selection via Bayesian Optimization. We pose this problem as that of finding an optimal policy over a distribution of MDPs induced by sampling subsets of the data acquired in the previous rounds. Our in-silico experiments show that meta-learning over such ensembles provides robustness against reward misspecification and achieves competitive results compared to existing strong baselines.

2022-09-13

ArXiv (preprint)

Direct Behavior Specification via Constrained Reinforcement Learning

Julien Roy

Roger Girgis

Joshua Romoff

Chris Pal

Chris J Pal

The standard formulation of Reinforcement Learning lacks a practical way of specifying what are admissible and forbidden behaviors. Most oft… (see more)en, 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.

2022-06-28

Proceedings of the 39th International Conference on Machine Learning (published)

proceedings.mlr.press

Continuous-Time Meta-Learning with Forward Mode Differentiation

Tristan Deleu

David Kanaa

Leo Feng

Giancarlo Kerg

Yoshua Bengio

Guillaume Lajoie

Drawing inspiration from gradient-based meta-learning methods with infinitely small gradient steps, we introduce Continuous-Time Meta-Learni… (see more)ng (COMLN), a meta-learning algorithm where adaptation follows the dynamics of a gradient vector field. Specifically, representations of the inputs are meta-learned such that a task-specific linear classifier is obtained as a solution of an ordinary differential equation (ODE). Treating the learning process as an ODE offers the notable advantage that the length of the trajectory is now continuous, as opposed to a fixed and discrete number of gradient steps. As a consequence, we can optimize the amount of adaptation necessary to solve a new task using stochastic gradient descent, in addition to learning the initial conditions as is standard practice in gradient-based meta-learning. Importantly, in order to compute the exact meta-gradients required for the outer-loop updates, we devise an efficient algorithm based on forward mode differentiation, whose memory requirements do not scale with the length of the learning trajectory, thus allowing longer adaptation in constant memory. We provide analytical guarantees for the stability of COMLN, we show empirically its efficiency in terms of runtime and memory usage, and we illustrate its effectiveness on a range of few-shot image classification problems.

2022-01-28

ICLR.cc/2022/Conference (spotlight)

openreview.net

Options of Interest: Temporal Abstraction with Interest Functions

Khimya Khetarpal

Martin Klissarov

Maxime Chevalier-Boisvert

Doina Precup

Temporal abstraction refers to the ability of an agent to use behaviours of controllers which act for a limited, variable amount of time. Th… (see more)e options framework describes such behaviours as consisting of a subset of states in which they can initiate, an internal policy and a stochastic termination condition. However, much of the subsequent work on option discovery has ignored the initiation set, because of difficulty in learning it from data. We provide a generalization of initiation sets suitable for general function approximation, by defining an interest function associated with an option. We derive a gradient-based learning algorithm for interest functions, leading to a new interest-option-critic architecture. We investigate how interest functions can be leveraged to learn interpretable and reusable temporal abstractions. We demonstrate the efficacy of the proposed approach through quantitative and qualitative results, in both discrete and continuous environments.

2020-04-03

Proceedings of the AAAI Conference on Artificial Intelligence (published)