Dinghuai Zhang

Moksh Jain, Emmanuel Bengio, Alex-Hernandez Garcia et al. · mila

Design of de novo biological sequences with desired properties, like protein and DNA sequences, often involves an active loop with several rounds of molecule ideation and expensive wet-lab evaluations. These experiments can consist of multiple stages, with increasing levels of precision and cost of evaluation, where candidates are filtered. This makes the diversity of proposed candidates a key consideration in the ideation phase. In this work, we propose an active learning algorithm leveraging epistemic uncertainty estimation and the recently proposed GFlowNets as a generator of diverse candidate solutions, with the objective to obtain a diverse batch of useful (as defined by some utility function, for example, the predicted anti-microbial activity of a peptide) and informative candidates after each round. We also propose a scheme to incorporate existing labeled datasets of candidates, in addition to a reward function, to speed up learning in GFlowNets. We present empirical results on several biological sequence design tasks, and we find that our method generates more diverse and novel batches with high scoring candidates compared to existing approaches.

Dianbo Liu, Moksh Jain, Bonaventure Dossou et al. · mila

Bayesian Inference offers principled tools to tackle many critical problems with modern neural networks such as poor calibration and generalization, and data inefficiency. However, scaling Bayesian inference to large architectures is challenging and requires restrictive approximations. Monte Carlo Dropout has been widely used as a relatively cheap way for approximate Inference and to estimate uncertainty with deep neural networks. Traditionally, the dropout mask is sampled independently from a fixed distribution. Recent works show that the dropout mask can be viewed as a latent variable, which can be inferred with variational inference. These methods face two important challenges: (a) the posterior distribution over masks can be highly multi-modal which can be difficult to approximate with standard variational inference and (b) it is not trivial to fully utilize sample-dependent information and correlation among dropout masks to improve posterior estimation. In this work, we propose GFlowOut to address these issues. GFlowOut leverages the recently proposed probabilistic framework of Generative Flow Networks (GFlowNets) to learn the posterior distribution over dropout masks. We empirically demonstrate that GFlowOut results in predictive distributions that generalize better to out-of-distribution data, and provide uncertainty estimates which lead to better performance in downstream tasks.

Xuekai Zhu, Daixuan Cheng, Dinghuai Zhang et al. · stanford, tsinghua

We propose FlowRL: matching the full reward distribution via flow balancing instead of maximizing rewards in large language model (LLM) reinforcement learning (RL). Recent advanced reasoning models adopt reward-maximizing methods (\eg, PPO and GRPO), which tend to over-optimize dominant reward signals while neglecting less frequent but valid reasoning paths, thus reducing diversity. In contrast, we transform scalar rewards into a normalized target distribution using a learnable partition function, and then minimize the reverse KL divergence between the policy and the target distribution. We implement this idea as a flow-balanced optimization method that promotes diverse exploration and generalizable reasoning trajectories. We conduct experiments on math and code reasoning tasks: FlowRL achieves a significant average improvement of $10.0\%$ over GRPO and $5.1\%$ over PPO on math benchmarks, and performs consistently better on code reasoning tasks. These results highlight reward distribution-matching as a key step toward efficient exploration and diverse reasoning in LLM reinforcement learning.

Eric Hanchen Jiang, Zhi Zhang, Dinghuai Zhang et al.

Advancements in reinforcement learning have led to the development of sophisticated models capable of learning complex decision-making tasks. However, efficiently integrating world models with decision transformers remains a challenge. In this paper, we introduce a novel approach that combines the Dreamer algorithm's ability to generate anticipatory trajectories with the adaptive learning strengths of the Online Decision Transformer. Our methodology enables parallel training where Dreamer-produced trajectories enhance the contextual decision-making of the transformer, creating a bidirectional enhancement loop. We empirically demonstrate the efficacy of our approach on a suite of challenging benchmarks, achieving notable improvements in sample efficiency and reward maximization over existing methods. Our results indicate that the proposed integrated framework not only accelerates learning but also showcases robustness in diverse and dynamic scenarios, marking a significant step forward in model-based reinforcement learning.

Dinghuai Zhang, Yizhe Zhang, Jiatao Gu et al.

Diffusion models have become the de-facto approach for generating visual data, which are trained to match the distribution of the training dataset. In addition, we also want to control generation to fulfill desired properties such as alignment to a text description, which can be specified with a black-box reward function. Prior works fine-tune pretrained diffusion models to achieve this goal through reinforcement learning-based algorithms. Nonetheless, they suffer from issues including slow credit assignment as well as low quality in their generated samples. In this work, we explore techniques that do not directly maximize the reward but rather generate high-reward images with relatively high probability -- a natural scenario for the framework of generative flow networks (GFlowNets). To this end, we propose the Diffusion Alignment with GFlowNet (DAG) algorithm to post-train diffusion models with black-box property functions. Extensive experiments on Stable Diffusion and various reward specifications corroborate that our method could effectively align large-scale text-to-image diffusion models with given reward information.