Ling Pan

GFlowNets are probabilistic models that sequentially generate compositional structures through a stochastic policy. Among GFlowNets, tempera… (see more)ture-conditional GFlowNets can introduce temperature-based controllability for exploration and exploitation. We propose \textit{Logit-scaling GFlowNets} (Logit-GFN), a novel architectural design that greatly accelerates the training of temperature-conditional GFlowNets. It is based on the idea that previously proposed approaches introduced numerical challenges in the deep network training, since different temperatures may give rise to very different gradient profiles as well as magnitudes of the policy's logits. We find that the challenge is greatly reduced if a learned function of the temperature is used to scale the policy's logits directly. Also, using Logit-GFN, GFlowNets can be improved by having better generalization capabilities in offline learning and mode discovery capabilities in online learning, which is empirically verified in various biological and chemical tasks. Our code is available at https://github.com/dbsxodud-11/logit-gfn

2024-05-01

ICML.cc/2024/Conference (poster)

Distributional GFlowNets with Quantile Flows

Dinghuai Zhang

Ling Pan

Ricky T. Q. Chen

Generative Flow Networks (GFlowNets) are a new family of probabilistic samplers where an agent learns a stochastic policy for generating com… (see more)plex combinatorial structure through a series of decision-making steps. Despite being inspired from reinforcement learning, the current GFlowNet framework is relatively limited in its applicability and cannot handle stochasticity in the reward function. In this work, we adopt a distributional paradigm for GFlowNets, turning each flow function into a distribution, thus providing more informative learning signals during training. By parameterizing each edge flow through their quantile functions, our proposed \textit{quantile matching} GFlowNet learning algorithm is able to learn a risk-sensitive policy, an essential component for handling scenarios with risk uncertainty. Moreover, we find that the distributional approach can achieve substantial improvement on existing benchmarks compared to prior methods due to our enhanced training algorithm, even in settings with deterministic rewards.

2024-02-16

TMLR (accepted)

QGFN: Controllable Greediness with Action Values

Elaine Lau

Stephen Zhewen Lu

Ling Pan

Doina Precup

Emmanuel Bengio

Generative Flow Networks (GFlowNets; GFNs) are a family of reward/energy-based generative methods for combinatorial objects, capable of gene… (see more)rating diverse and high-utility samples. However, biasing GFNs towards producing high-utility samples is non-trivial. In this work, we leverage connections between GFNs and reinforcement learning (RL) and propose to combine the GFN policy with an action-value estimate,

2024-02-07

ArXiv (preprint)

arxiv.org

Pre-Training and Fine-Tuning Generative Flow Networks

Ling Pan

Moksh J. Jain

Kanika Madan

Generative Flow Networks (GFlowNets) are amortized samplers that learn stochastic policies to sequentially generate compositional objects fr… (see more)om a given unnormalized reward distribution. They can generate diverse sets of high-reward objects, which is an important consideration in scientific discovery tasks. However, as they are typically trained from a given extrinsic reward function, it remains an important open challenge about how to leverage the power of pre-training and train GFlowNets in an unsupervised fashion for efficient adaptation to downstream tasks. Inspired by recent successes of unsupervised pre-training in various domains, we introduce a novel approach for reward-free pre-training of GFlowNets. By framing the training as a self-supervised problem, we propose an outcome-conditioned GFlowNet (OC-GFN) that learns to explore the candidate space. Specifically, OC-GFN learns to reach any targeted outcomes, akin to goal-conditioned policies in reinforcement learning. We show that the pre-trained OC-GFN model can allow for a direct extraction of a policy capable of sampling from any new reward functions in downstream tasks. Nonetheless, adapting OC-GFN on a downstream task-specific reward involves an intractable marginalization over possible outcomes. We propose a novel way to approximate this marginalization by learning an amortized predictor enabling efficient fine-tuning. Extensive experimental results validate the efficacy of our approach, demonstrating the effectiveness of pre-training the OC-GFN, and its ability to swiftly adapt to downstream tasks and discover modes more efficiently. This work may serve as a foundation for further exploration of pre-training strategies in the context of GFlowNets.

2024-01-16

ICLR.cc/2024/Conference (spotlight)

Learning to Scale Logits for Temperature-Conditional GFlowNets

Minsu Kim

Joohwan Ko

Dinghuai Zhang

Ling Pan

Taeyoung Yun

Woo Chang Kim

Jinkyoo Park

GFlowNets are probabilistic models that learn a stochastic policy that sequentially generates compositional structures, such as molecular gr… (see more)aphs. They are trained with the objective of sampling such objects with probability proportional to the object's reward. Among GFlowNets, the temperature-conditional GFlowNets represent a family of policies indexed by temperature, and each is associated with the correspondingly tempered reward function. The major benefit of temperature-conditional GFlowNets is the controllability of GFlowNets' exploration and exploitation through adjusting temperature. We propose a \textit{Learning to Scale Logits for temperature-conditional GFlowNets} (LSL-GFN), a novel architectural design that greatly accelerates the training of temperature-conditional GFlowNets. It is based on the idea that previously proposed temperature-conditioning approaches introduced numerical challenges in the training of the deep network because different temperatures may give rise to very different gradient profiles and ideal scales of the policy's logits. We find that the challenge is greatly reduced if a learned function of the temperature is used to scale the policy's logits directly. We empirically show that our strategy dramatically improves the performances of GFlowNets, outperforming other baselines, including reinforcement learning and sampling methods, in terms of discovering diverse modes in multiple biochemical tasks.

2023-10-27

NeurIPS.cc/2023/Workshop/AI4Science (poster)

Let the Flows Tell: Solving Graph Combinatorial Problems with GFlowNets

Dinghuai Zhang

Hanjun Dai

Nikolay Malkin

Ling Pan

Better Training of GFlowNets with Local Credit and Incomplete Trajectories

Ling Pan

Nikolay Malkin

Dinghuai Zhang

Generative Flow Networks or GFlowNets are related to Monte-Carlo Markov chain methods (as they sample from a distribution specified by an en… (see more)ergy function), reinforcement learning (as they learn a policy to sample composed objects through a sequence of steps), generative models (as they learn to represent and sample from a distribution) and amortized variational methods (as they can be used to learn to approximate and sample from an otherwise intractable posterior, given a prior and a likelihood). They are trained to generate an object

2023-07-03

Proceedings of the 40th International Conference on Machine Learning (published)

Let the Flows Tell: Solving Graph Combinatorial Optimization Problems with GFlowNets

Dinghuai Zhang

Hanjun Dai

Nikolay Malkin

Ling Pan

Combinatorial optimization (CO) problems are often NP-hard and thus out of reach for exact algorithms, making them a tempting domain to appl… (see more)y machine learning methods. The highly structured constraints in these problems can hinder either optimization or sampling directly in the solution space. On the other hand, GFlowNets have recently emerged as a powerful machinery to efficiently sample from composite unnormalized densities sequentially and have the potential to amortize such solution-searching processes in CO, as well as generate diverse solution candidates. In this paper, we design Markov decision processes (MDPs) for different combinatorial problems and propose to train conditional GFlowNets to sample from the solution space. Efficient training techniques are also developed to benefit long-range credit assignment. Through extensive experiments on a variety of different CO tasks with synthetic and realistic data, we demonstrate that GFlowNet policies can efficiently find high-quality solutions. Our implementation is open-sourced at https://github.com/zdhNarsil/GFlowNet-CombOpt.

2023-05-26

ArXiv (preprint)

arxiv.org

Better Training of GFlowNets with Local Credit and Incomplete Trajectories

Ling Pan

Nikolay Malkin

Dinghuai Zhang

2023-04-24

ICML.cc/2023/Conference (poster)

Generative Augmented Flow Networks

Ling Pan

Dinghuai Zhang

Longbo Huang

The Generative Flow Network is a probabilistic framework where an agent learns a stochastic policy for object generation, such that the prob… (see more)ability of generating an object is proportional to a given reward function. Its effectiveness has been shown in discovering high-quality and diverse solutions, compared to reward-maximizing reinforcement learning-based methods. Nonetheless, GFlowNets only learn from rewards of the terminal states, which can limit its applicability. Indeed, intermediate rewards play a critical role in learning, for example from intrinsic motivation to provide intermediate feedback even in particularly challenging sparse reward tasks. Inspired by this, we propose Generative Augmented Flow Networks (GAFlowNets), a novel learning framework to incorporate intermediate rewards into GFlowNets. We specify intermediate rewards by intrinsic motivation to tackle the exploration problem in sparse reward environments. GAFlowNets can leverage edge-based and state-based intrinsic rewards in a joint way to improve exploration. Based on extensive experiments on the GridWorld task, we demonstrate the effectiveness and efficiency of GAFlowNet in terms of convergence, performance, and diversity of solutions. We further show that GAFlowNet is scalable to a more complex and large-scale molecule generation domain, where it achieves consistent and significant performance improvement.

2023-02-01

ICLR.cc/2023/Conference (notable)

Stochastic Generative Flow Networks

Ling Pan

Dinghuai Zhang

Moksh J. Jain

Longbo Huang

2023-01-01

UAI (published)

Stochastic Generative Flow Networks

Ling Pan

Dinghuai Zhang

Moksh J. Jain

Longbo Huang

Generative Flow Networks (or GFlowNets for short) are a family of probabilistic agents that learn to sample complex combinatorial structures… (see more) through the lens of ``inference as control''. They have shown great potential in generating high-quality and diverse candidates from a given energy landscape. However, existing GFlowNets can be applied only to deterministic environments, and fail in more general tasks with stochastic dynamics, which can limit their applicability. To overcome this challenge, this paper introduces Stochastic GFlowNets, a new algorithm that extends GFlowNets to stochastic environments. By decomposing state transitions into two steps, Stochastic GFlowNets isolate environmental stochasticity and learn a dynamics model to capture it. Extensive experimental results demonstrate that Stochastic GFlowNets offer significant advantages over standard GFlowNets as well as MCMC- and RL-based approaches, on a variety of standard benchmarks with stochastic dynamics.

2023-01-01

UAI (published)