Publications

Pre-Training and Fine-Tuning Generative Flow Networks
Ling Pan
Moksh Jain
Kanika Madan
Yoshua Bengio
Generative Flow Networks (GFlowNets) are amortized samplers that learn stochastic policies to sequentially generate compositional objects fr… (voir plus)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.
2024-01-15
ICLR.cc/2024/Conference (spotlight)
doi.org
openreview.net
Provable and Practical: Efficient Exploration in Reinforcement Learning via Langevin Monte Carlo
Haque Ishfaq
Qingfeng Lan
Pan Xu
A. Rupam Mahmood
Doina Precup
Anima Anandkumar
Kamyar Azizzadenesheli
We present a scalable and effective exploration strategy based on Thompson sampling for reinforcement learning (RL). One of the key shortcom… (voir plus)ings of existing Thompson sampling algorithms is the need to perform a Gaussian approximation of the posterior distribution, which is not a good surrogate in most practical settings. We instead directly sample the Q function from its posterior distribution, by using Langevin Monte Carlo, an efficient type of Markov Chain Monte Carlo (MCMC) method. Our method only needs to perform noisy gradient descent updates to learn the exact posterior distribution of the Q function, which makes our approach easy to deploy in deep RL. We provide a rigorous theoretical analysis for the proposed method and demonstrate that, in the linear Markov decision process (linear MDP) setting, it has a regret bound of
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Raidar: geneRative AI Detection viA Rewriting
Chengzhi Mao
Carl Vondrick
Hao Wang
Junfeng Yang
We find that large language models (LLMs) are more likely to modify human-written text than AI-generated text when tasked with rewriting. Th… (voir plus)is tendency arises because LLMs often perceive AI-generated text as high-quality, leading to fewer modifications. We introduce a method to detect AI-generated content by prompting LLMs to rewrite text and calculating the editing distance of the output. We dubbed our geneRative AI Detection viA Rewriting method Raidar. Raidar significantly improves the F1 detection scores of existing AI content detection models -- both academic and commercial -- across various domains, including News, creative writing, student essays, code, Yelp reviews, and arXiv papers, with gains of up to 29 points. Operating solely on word symbols without high-dimensional features, our method is compatible with black box LLMs, and is inherently robust on new content. Our results illustrate the unique imprint of machine-generated text through the lens of the machines themselves.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Reasoning with Latent Diffusion in Offline Reinforcement Learning
Siddarth Venkatraman
Shivesh Khaitan
Ravi Tej Akella
John Dolan
Jeff Schneider
Glen Berseth
Offline reinforcement learning (RL) holds promise as a means to learn high-reward policies from a static dataset, without the need for furth… (voir plus)er environment interactions. However, a key challenge in offline RL lies in effectively stitching portions of suboptimal trajectories from the static dataset while avoiding extrapolation errors arising due to a lack of support in the dataset. Existing approaches use conservative methods that are tricky to tune and struggle with multi-modal data (as we show) or rely on noisy Monte Carlo return-to-go samples for reward conditioning. In this work, we propose a novel approach that leverages the expressiveness of latent diffusion to model in-support trajectory sequences as compressed latent skills. This facilitates learning a Q-function while avoiding extrapolation error via batch-constraining. The latent space is also expressive and gracefully copes with multi-modal data. We show that the learned temporally-abstract latent space encodes richer task-specific information for offline RL tasks as compared to raw state-actions. This improves credit assignment and facilitates faster reward propagation during Q-learning. Our method demonstrates state-of-the-art performance on the D4RL benchmarks, particularly excelling in long-horizon, sparse-reward tasks.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Reward Model Ensembles Help Mitigate Overoptimization
Thomas Coste
Usman Anwar
Robert Kirk
David M. Krueger
Reinforcement learning from human feedback (RLHF) is a standard approach for fine-tuning large language models to follow instructions. As pa… (voir plus)rt of this process, learned reward models are used to approximately model human preferences. However, as imperfect representations of the “true” reward, these learned reward models are susceptible to overoptimization. Gao et al. (2023) studied this phenomenon in a synthetic human feedback setup with a significantly larger “gold” reward model acting as the true reward (instead of humans) and showed that overoptimization remains a persistent problem regardless of the size of the proxy reward model and training data used. Using a similar setup, we conduct a systematic study to evaluate the efficacy of using ensemble-based conservative optimization objectives, specifically worst-case optimization (WCO) and uncertainty-weighted optimization (UWO), for mitigating reward model overoptimization when using two optimization methods: (a) best-of-n sampling (BoN) (b) proximal policy optimization (PPO). We additionally extend the setup of Gao et al. (2023) to include 25% label noise to better mirror real-world conditions. Both with and without label noise we find that conservative optimization practically eliminates overoptimization and improves performance by up to 70% for BoN sampling. For PPO, ensemble-based conservative optimization always reduces overoptimization and outperforms single reward model optimization. Moreover, combining it with a small KL penalty successfully prevents overoptimization at no performance cost. Overall, our results demonstrate that ensemble-based conservative optimization can effectively counter overoptimization.
2024-01-15
ICLR.cc/2024/Conference (poster)
openreview.net
openreview.net
Searching for High-Value Molecules Using Reinforcement Learning and Transformers
Raj Ghugare
Santiago Miret
Adriana Hugessen
Mariano Phielipp
Glen Berseth
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Str2str: A Score-Based Framework for Zero-Shot Protein Conformation Sampling
Jiarui Lu
Bozitao Zhong
Zuobai Zhang
Jian Tang
The dynamic nature of proteins is crucial for determining their biological functions and properties, for which Monte Carlo (MC) and molecula… (voir plus)r dynamics (MD) simulations stand as predominant tools to study such phenomena. By utilizing empirically derived force fields, MC or MD simulations explore the conformational space through numerically evolving the system via Markov chain or Newtonian mechanics. However, the high-energy barrier of the force fields can hamper the exploration of both methods by the rare event, resulting in inadequately sampled ensemble without exhaustive running. Existing learning-based approaches perform direct sampling yet heavily rely on target-specific simulation data for training, which suffers from high data acquisition cost and poor generalizability. Inspired by simulated annealing, we propose Str2Str, a novel structure-to-structure translation framework capable of zero-shot conformation sampling with roto-translation equivariant property. Our method leverages an amortized denoising score matching objective trained on general crystal structures and has no reliance on simulation data during both training and inference. Experimental results across several benchmarking protein systems demonstrate that Str2Str outperforms previous state-of-the-art generative structure prediction models and can be orders of magnitude faster compared to long MD simulations. Our open-source implementation is available at https://github.com/lujiarui/Str2Str
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Synaptic Weight Distributions Depend on the Geometry of Plasticity
Roman Pogodin
Jonathan Cornford
Arna Ghosh
Gauthier Gidel
Guillaume Lajoie
Blake Aaron Richards
A growing literature in computational neuroscience leverages gradient descent and learning algorithms that approximate it to study synaptic … (voir plus)plasticity in the brain. However, the vast majority of this work ignores a critical underlying assumption: the choice of distance for synaptic changes - i.e. the geometry of synaptic plasticity. Gradient descent assumes that the distance is Euclidean, but many other distances are possible, and there is no reason that biology necessarily uses Euclidean geometry. Here, using the theoretical tools provided by mirror descent, we show that the distribution of synaptic weights will depend on the geometry of synaptic plasticity. We use these results to show that experimentally-observed log-normal weight distributions found in several brain areas are not consistent with standard gradient descent (i.e. a Euclidean geometry), but rather with non-Euclidean distances. Finally, we show that it should be possible to experimentally test for different synaptic geometries by comparing synaptic weight distributions before and after learning. Overall, our work shows that the current paradigm in theoretical work on synaptic plasticity that assumes Euclidean synaptic geometry may be misguided and that it should be possible to experimentally determine the true geometry of synaptic plasticity in the brain.
2024-01-15
ICLR.cc/2024/Conference (spotlight)
doi.org
openreview.net
TACTiS-2: Better, Faster, Simpler Attentional Copulas for Multivariate Time Series
Arjun Ashok
Étienne Marcotte
Valentina Zantedeschi
Nicolas Chapados
Alexandre Drouin
We introduce a new model for multivariate probabilistic time series prediction, designed to flexibly address a range of tasks including fore… (voir plus)casting, interpolation, and their combinations. Building on copula theory, we propose a simplified objective for the recently-introduced transformer-based attentional copulas (TACTiS), wherein the number of distributional parameters now scales linearly with the number of variables instead of factorially. The new objective requires the introduction of a training curriculum, which goes hand-in-hand with necessary changes to the original architecture. We show that the resulting model has significantly better training dynamics and achieves state-of-the-art performance across diverse real-world forecasting tasks, while maintaining the flexibility of prior work, such as seamless handling of unaligned and unevenly-sampled time series. Code is made available at https://github.com/ServiceNow/TACTiS.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
The Curse of Diversity in Ensemble-Based Exploration
Zhixuan Lin
Pierluca D'Oro
Evgenii Nikishin
Aaron Courville
We uncover a surprising phenomenon in deep reinforcement learning: training a diverse ensemble of data-sharing agents -- a well-established … (voir plus)exploration strategy -- can significantly impair the performance of the individual ensemble members when compared to standard single-agent training. Through careful analysis, we attribute the degradation in performance to the low proportion of self-generated data in the shared training data for each ensemble member, as well as the inefficiency of the individual ensemble members to learn from such highly off-policy data. We thus name this phenomenon the curse of diversity. We find that several intuitive solutions -- such as a larger replay buffer or a smaller ensemble size -- either fail to consistently mitigate the performance loss or undermine the advantages of ensembling. Finally, we demonstrate the potential of representation learning to counteract the curse of diversity with a novel method named Cross-Ensemble Representation Learning (CERL) in both discrete and continuous control domains. Our work offers valuable insights into an unexpected pitfall in ensemble-based exploration and raises important caveats for future applications of similar approaches.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
On the Stability of Iterative Retraining of Generative Models on Their Own Data
Quentin Bertrand
Avishek (Joey) Bose
Alexandre Duplessis
Marco Jiralerspong
Gauthier Gidel
Deep generative models have made tremendous progress in modeling complex data, often exhibiting generation quality that surpasses a typical … (voir plus)human's ability to discern the authenticity of samples. Undeniably, a key driver of this success is enabled by the massive amounts of web-scale data consumed by these models. Due to these models' striking performance and ease of availability, the web will inevitably be increasingly populated with synthetic content. Such a fact directly implies that future iterations of generative models will be trained on both clean and artificially generated data from past models. In this paper, we develop a framework to rigorously study the impact of training generative models on mixed datasets -- from classical training on real data to self-consuming generative models trained on purely synthetic data. We first prove the stability of iterative training under the condition that the initial generative models approximate the data distribution well enough and the proportion of clean training data (w.r.t. synthetic data) is large enough. We empirically validate our theory on both synthetic and natural images by iteratively training normalizing flows and state-of-the-art diffusion models on CIFAR10 and FFHQ.
2024-01-15
ICLR.cc/2024/Conference (spotlight)
doi.org
openreview.net
Towards Foundation Models for Knowledge Graph Reasoning
Mikhail Galkin
Xinyu Yuan
Hesham Mostafa
Jian Tang
Zhaocheng Zhu
Foundation models in language and vision have the ability to run inference on any textual and visual inputs thanks to the transferable repre… (voir plus)sentations such as a vocabulary of tokens in language. Knowledge graphs (KGs) have different entity and relation vocabularies that generally do not overlap. The key challenge of designing foundation models on KGs is to learn such transferable representations that enable inference on any graph with arbitrary entity and relation vocabularies. In this work, we make a step towards such foundation models and present ULTRA, an approach for learning universal and transferable graph representations. ULTRA builds relational representations as a function conditioned on their interactions. Such a conditioning strategy allows a pre-trained ULTRA model to inductively generalize to any unseen KG with any relation vocabulary and to be fine-tuned on any graph. Conducting link prediction experiments on 57 different KGs, we find that the zero-shot inductive inference performance of a single pre-trained ULTRA model on unseen graphs of various sizes is often on par or better than strong baselines trained on specific graphs. Fine-tuning further boosts the performance.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net