Overconfident Oracles: Limitations of In Silico Sequence Design Benchmarking

Machine learning methods can automate the in silico design of biological sequences, aiming to reduce costs and accelerate medical research. Given the limited access to wet labs, in silico design methods commonly use an oracle model to evaluate de novo generated sequences. However, the use of different oracle models across methods makes it challenging to compare them reliably, motivating the question: are in silico sequence design benchmarks reliable? In this work, we examine 12 sequence design methods that utilise ML oracles common in the literature and find that there are significant challenges with their cross-consistency and reproducibility. Indeed, oracles differing by architecture, or even just training seed, are shown to yield conflicting relative performance with our analysis suggesting poor out-of-distribution generalisation as a key issue. To address these challenges, we propose supplementing the evaluation with a suite of biophysical measures to assess the viability of generated sequences and limit out-of-distribution sequences the oracle is required to score, thereby improving the robustness of the design procedure. Our work aims to highlight potential pitfalls in the current evaluation process and contribute to the development of robust benchmarks, ultimately driving the improvement of in silico design methods.

Aya Expanse: Combining Research Breakthroughs for a New Multilingual Frontier

We introduce the Aya Expanse model family, a new generation of 8B and 32B parameter multilingual language models, aiming to address the critical challenge of developing highly performant multilingual models that match or surpass the capabilities of monolingual models. By leveraging several years of research at Cohere For AI and Cohere, including advancements in data arbitrage, multilingual preference training, and model merging, Aya Expanse sets a new state-of-the-art in multilingual performance. Our evaluations on the Arena-Hard-Auto dataset, translated into 23 languages, demonstrate that Aya Expanse 8B and 32B outperform leading open-weight models in their respective parameter classes, including Gemma 2, Qwen 2.5, and Llama 3.1, achieving up to a 76.6% win-rate. Notably, Aya Expanse 32B outperforms Llama 3.1 70B, a model with twice as many parameters, achieving a 54.0% win-rate. In this short technical report, we present extended evaluation results for the Aya Expanse model family and release their open-weights, together with a new multilingual evaluation dataset m-ArenaHard.

Averaging log-likelihoods in direct alignment

To better align Large Language Models (LLMs) with human judgment, Reinforcement Learning from Human Feedback (RLHF) learns a reward model and then optimizes it using regularized RL. Recently, direct alignment methods were introduced to learn such a fine-tuned model directly from a preference dataset without computing a proxy reward function. These methods are built upon contrastive losses involving the log-likelihood of (dis)preferred completions according to the trained model. However, completions have various lengths, and the log-likelihood is not length-invariant. On the other side, the cross-entropy loss used in supervised training is length-invariant, as batches are typically averaged token-wise. To reconcile these approaches, we introduce a principled approach for making direct alignment length-invariant. Formally, we introduce a new averaging operator, to be composed with the optimality operator giving the best policy for the underlying RL problem. It translates into averaging the log-likelihood within the loss. We empirically study the effect of such averaging, observing a trade-off between the length of generations and their scores.

Contrastive Policy Gradient: Aligning LLMs on sequence-level scores in a supervised-friendly fashion

Reinforcement Learning (RL) has been used to finetune Large Language Models (LLMs) using a reward model trained from preference data, to better align with human judgment. The recently introduced direct alignment methods, which are often simpler, more stable, and computationally lighter, can more directly achieve this. However, these approaches cannot optimize arbitrary rewards, and the preference-based ones are not the only rewards of interest for LLMs (eg., unit tests for code generation or textual entailment for summarization, among others). RL-finetuning is usually done with a variation of policy gradient, which calls for on-policy or near-on-policy samples, requiring costly generations. We introduce Contrastive Policy Gradient, or CoPG, a simple and mathematically principled new RL algorithm that can estimate the optimal policy even from off-policy data. It can be seen as an off-policy policy gradient approach that does not rely on important sampling techniques and highlights the importance of using (the right) state baseline. We show this approach to generalize the direct alignment method IPO (identity preference optimization) and classic policy gradient. We experiment with the proposed CoPG on a toy bandit problem to illustrate its properties, as well as for finetuning LLMs on a summarization task, using a learned reward function considered as ground truth for the purpose of the experiments.

Memory-Enhanced Neural Solvers for Efficient Adaptation in Combinatorial Optimization

Combinatorial Optimization is crucial to numerous real-world applications, yet still presents challenges due to its (NP-)hard nature. Amongst existing approaches, heuristics often offer the best trade-off between quality and scalability, making them suitable for industrial use. While Reinforcement Learning (RL) offers a flexible framework for designing heuristics, its adoption over handcrafted heuristics remains incomplete within industrial solvers. Existing learned methods still lack the ability to adapt to specific instances and fully leverage the available computational budget. The current best methods either rely on a collection of pre-trained policies, or on data-inefficient fine-tuning; hence failing to fully utilize newly available information within the constraints of the budget. In response, we present MEMENTO, an RL approach that leverages memory to improve the adaptation of neural solvers at inference time. MEMENTO enables updating the action distribution dynamically based on the outcome of previous decisions. We validate its effectiveness on benchmark problems, in particular Traveling Salesman and Capacitated Vehicle Routing, demonstrating it can successfully be combined with standard methods to boost their performance under a given budget, both in and out-of-distribution, improving their performance on all 12 evaluated tasks.

Are we going MAD? Benchmarking Multi-Agent Debate between Language Models for Medical Q&A

Recent advancements in large language models (LLMs) underscore their potential for responding to medical inquiries. However, ensuring that generative agents provide accurate and reliable answers remains an ongoing challenge. In this context, multi-agent debate (MAD) has emerged as a prominent strategy for enhancing the truthfulness of LLMs. In this work, we provide a comprehensive benchmark of MAD strategies for medical Q&A, along with open-source implementations. This explores the effective utilization of various strategies including the trade-offs between cost, time, and accuracy. We build upon these insights to provide a novel debate-prompting strategy based on agent agreement that outperforms previously published strategies on medical Q&A tasks.

Combinatorial Optimization with Policy Adaptation using Latent Space Search

Combinatorial Optimization underpins many real-world applications and yet, designing performant algorithms to solve these complex, typically NP-hard, problems remains a significant research challenge. Reinforcement Learning (RL) provides a versatile framework for designing heuristics across a broad spectrum of problem domains. However, despite notable progress, RL has not yet supplanted industrial solvers as the go-to solution. Current approaches emphasize pre-training heuristics that construct solutions but often rely on search procedures with limited variance, such as stochastically sampling numerous solutions from a single policy or employing computationally expensive fine-tuning of the policy on individual problem instances. Building on the intuition that performant search at inference time should be anticipated during pre-training, we propose COMPASS, a novel RL approach that parameterizes a distribution of diverse and specialized policies conditioned on a continuous latent space. We evaluate COMPASS across three canonical problems - Travelling Salesman, Capacitated Vehicle Routing, and Job-Shop Scheduling - and demonstrate that our search strategy (i) outperforms state-of-the-art approaches on 11 standard benchmarking tasks and (ii) generalizes better, surpassing all other approaches on a set of 18 procedurally transformed instance distributions.

Jumanji: a Diverse Suite of Scalable Reinforcement Learning Environments in JAX

Open-source reinforcement learning (RL) environments have played a crucial role in driving progress in the development of AI algorithms. In modern RL research, there is a need for simulated environments that are performant, scalable, and modular to enable their utilization in a wider range of potential real-world applications. Therefore, we present Jumanji, a suite of diverse RL environments specifically designed to be fast, flexible, and scalable. Jumanji provides a suite of environments focusing on combinatorial problems frequently encountered in industry, as well as challenging general decision-making tasks. By leveraging the efficiency of JAX and hardware accelerators like GPUs and TPUs, Jumanji enables rapid iteration of research ideas and large-scale experimentation, ultimately empowering more capable agents. Unlike existing RL environment suites, Jumanji is highly customizable, allowing users to tailor the initial state distribution and problem complexity to their needs. Furthermore, we provide actor-critic baselines for each environment, accompanied by preliminary findings on scaling and generalization scenarios. Jumanji aims to set a new standard for speed, adaptability, and scalability of RL environments.

Population-Based Reinforcement Learning for Combinatorial Optimization

Applying reinforcement learning (RL) to combinatorial optimization problems is attractive as it removes the need for expert knowledge or pre-solved instances. However, it is unrealistic to expect an agent to solve these (often NP-)hard problems in a single shot at inference due to their inherent complexity. Thus, leading approaches often implement additional search strategies, from stochastic sampling and beam-search to explicit fine-tuning. In this paper, we argue for the benefits of learning a population of complementary policies, which can be simultaneously rolled out at inference. To this end, we introduce Poppy, a simple theoretically grounded training procedure for populations. Instead of relying on a predefined or hand-crafted notion of diversity, Poppy induces an unsupervised specialization targeted solely at maximizing the performance of the population. We show that Poppy produces a set of complementary policies, and obtains state-of-the-art RL results on three popular NP-hard problems: the traveling salesman (TSP), the capacitated vehicle routing (CVRP), and 0-1 knapsack (KP) problems. On TSP specifically, Poppy outperforms the previous state-of-the-art, dividing the optimality gap by 5 while reducing the inference time by more than an order of magnitude.

Meta-learning from Learning Curves Challenge: Lessons learned from the First Round and Design of the Second Round

Meta-learning from learning curves is an important yet often neglected research area in the Machine Learning community. We introduce a series of Reinforcement Learning-based meta-learning challenges, in which an agent searches for the best suited algorithm for a given dataset, based on feedback of learning curves from the environment. The first round attracted participants both from academia and industry. This paper analyzes the results of the first round (accepted to the competition program of WCCI 2022), to draw insights into what makes a meta-learner successful at learning from learning curves. With the lessons learned from the first round and the feedback from the participants, we have designed the second round of our challenge with a new protocol and a new meta-dataset. The second round of our challenge is accepted at the AutoML-Conf 2022 and currently ongoing .